Changeset bd2278d for init_energy.f
- Timestamp:
- 09/05/08 11:49:42 (16 years ago)
- Branches:
- master
- Children:
- fafe4d6
- Parents:
- 2ebb8b6
- File:
-
- 1 edited
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init_energy.f
r2ebb8b6 rbd2278d 1 c**************************************************************2 c 3 cThis file contains the subroutines: init_energy,setpar4 CThis file contains a BLOCK DATA statement5 c 6 cCopyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,7 cShura Hayryan, Chin-Ku8 cCopyright 2007 Frank Eisenmenger, U.H.E. Hansmann,9 cJan H. Meinke, Sandipan Mohanty10 c 11 c**************************************************************1 ! ************************************************************** 2 ! 3 ! This file contains the subroutines: init_energy,setpar 4 ! This file contains a BLOCK DATA statement 5 ! 6 ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann, 7 ! Shura Hayryan, Chin-Ku 8 ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann, 9 ! Jan H. Meinke, Sandipan Mohanty 10 ! 11 ! ************************************************************** 12 12 13 13 14 14 subroutine init_energy(libdir) 15 15 16 c----------------------------------------------17 cPURPOSE: initialize energy parameters18 c0 => ECEPP2 or ECEPP3 depending on the value of sh219 c1 => FLEX20 c2 => Lund force field21 c3 => ECEPP with Abagyan corrections22 c 23 c 24 cCALLS: setpar, tessel,iendst25 c 26 ccontains: BLOCK DATA27 c----------------------------------------------16 ! ---------------------------------------------- 17 ! PURPOSE: initialize energy parameters 18 ! 0 => ECEPP2 or ECEPP3 depending on the value of sh2 19 ! 1 => FLEX 20 ! 2 => Lund force field 21 ! 3 => ECEPP with Abagyan corrections 22 ! 23 ! 24 ! CALLS: setpar, tessel,iendst 25 ! 26 ! contains: BLOCK DATA 27 ! ---------------------------------------------- 28 28 29 29 include 'INCL.H' … … 59 59 60 60 61 C----Initialize solvation part if necessary61 !----Initialize solvation part if necessary 62 62 write (*,*) 'init_energy: itysol = ',itysol 63 63 write(*,*) 'init_energy: esol_scaling = ',isolscl … … 69 69 ll=iendst(libdir) 70 70 tesfil = libdir(1:ll)//'tes.dat' 71 72 71 open(unit=20,file=tesfil,status='old',err=10) 73 74 72 call tessel() 75 76 73 close(20) 77 74 … … 85 82 endif 86 83 87 c___________________________ initialise COMMON 'con_r'84 ! ___________________________ initialise COMMON 'con_r' 88 85 idloa=ichar('a') 89 86 idloz=ichar('z') … … 98 95 end 99 96 100 c*********************97 ! ********************* 101 98 subroutine setpar 102 99 103 c__________________________________________________________104 cPURPOSE: initialize parameter set for empirical potentials105 cdepending on variable 'flex'106 c 107 cCALLS: None108 c__________________________________________________________100 ! __________________________________________________________ 101 ! PURPOSE: initialize parameter set for empirical potentials 102 ! depending on variable 'flex' 103 ! 104 ! CALLS: None 105 ! __________________________________________________________ 109 106 110 107 include 'INCL.H' … … 116 113 tesgrd = .false. ! numerical check of analytical gradients 117 114 118 c______________________________________ Lennard-Jones parameters115 ! ______________________________________ Lennard-Jones parameters 119 116 if (flex) then 120 117 … … 166 163 ai=atpl(i) 167 164 aei=sqrt(ai/efel(i)) 168 cc aic=ai/ehm !! ICM169 cc do j=i,mxtyat !! -"-165 !c aic=ai/ehm !! ICM 166 !c do j=i,mxtyat !! -"- 170 167 aic=ai*ehm !! comment for ICM: 171 168 cij(i,i)=aic*ai/(aei+aei) !! -"- … … 175 172 do j=i+1,mxtyat !! 176 173 aj=atpl(j) 177 c_______ Constant for 6-12 attractive term (Slater-Kirkwood formula)174 ! _______ Constant for 6-12 attractive term (Slater-Kirkwood formula) 178 175 c=aic*aj/(aei+sqrt(aj/efel(j))) 179 176 cij(i,j)=c 180 177 cij(j,i)=c 181 c____________________________ repulsive term (form. 3 & 6 of ref 2)178 ! ____________________________ repulsive term (form. 3 & 6 of ref 2) 182 179 rij=.5*(ri+rmin(j)) 183 180 a=.5*c*rij**6 … … 192 189 enddo 193 190 194 c+++++++++++++++++++++++++++++++++191 ! +++++++++++++++++++++++++++++++++ 195 192 cij(1,1)=45.5d0 196 193 aij(1,1)=14090.0d0 … … 229 226 cij(18,18)=370.5d0 230 227 aij(18,18)=909000.0d0 231 c+++++++++++++++++++++++++++++++++228 ! +++++++++++++++++++++++++++++++++ 232 229 do i=1,mxtyat 233 230 a14(i,i)=.5*aij(i,i) 234 231 enddo 235 c+++++++++++++++++++++++++++++++++232 ! +++++++++++++++++++++++++++++++++ 236 233 237 234 do i=1,mxtyat 238 cwrite( *, '(18f14.6)' ) ( a14(i,j), j = 1, mxtyat )235 ! write( *, '(18f14.6)' ) ( a14(i,j), j = 1, mxtyat ) 239 236 enddo 240 237 … … 254 251 255 252 endif 256 c-------------------------------------------- Hydrogen Bond Parameters253 ! -------------------------------------------- Hydrogen Bond Parameters 257 254 do i=1,mxtyat 258 255 do j=1,mxtyat … … 303 300 return 304 301 end 305 c**************302 ! ************** 306 303 BLOCK DATA 307 304 308 305 include 'INCL.H' 309 306 310 cAtom types ------------------------------------------------------------311 cOriginal types -Scheraga: -Flex:312 cH 1 - with aliphatic carbon 1 12313 c2 - with aromatic carbon 3 13314 c3 - with non-sp3 types of nitrogen 2 1315 c4 - with sp3-hybr. nitrogen 2 2316 c5 - with oxygen 4 1317 c6 - with sulfur 3(was 5)1318 cC 7 - sp3-hybr. carbon 6,9 3319 c8 - sp2-carbon (carbonyl,carboxyl,carboxylate) 7,11 4320 c9 - aromatic carbon 8,10 4321 cO 10 - hydroxyl, ester oxygen (inc. water) 18,19 8322 c11 - carbonyl oxygen 17 9323 c12 - carboxylate oxygen 18,19 10324 cN 13 - aliph. nitrogen with 0/1 hydrogen & charged N 13-15 6325 c14 - nitrogen with two hydrogens 13-15 5326 c15 - all other nitrogens (+ sp2-hybrid. in heteroc.) 13-15 7327 cS 16 - any sulfur 20,21 18,19328 cH 17 - H-delta of Pro, Hyp of ECEPP/3 dataset 5(new) -329 cC 18 - C-delta of Pro, Hyp of ECEPP/3 dataset 12(new) -330 331 cClasses for torsional potential ---------------------------------------332 c 333 c1 : 'Omega' = C'(pept.)-N(pept.) [Cpept-Npept]334 c2 : 'Phi' = N(pept.)-C(sp3) [C4-Npept]335 c3 : 'Psi' = C(sp3)-C'(pept.) [C4-Cpept]336 c4 : 'Chi1' = C(sp3)-C(sp3) [C4-C4]337 c5 : C(sp3)-OH (Hydroxyl) [C4-OH]338 c6 : C(sp3)-NH2 [C4-NH2]339 c7 : C(sp3)-NH3+ [C4-NH3+]340 c8 : C(sp3)-NH-(guanidyl) [C4-NHX]341 c9 : C(sp3)-COOH(carboxyl) [C4-COO]342 c10 : C(sp3)-COO-(carboxylate) [C4-COO]343 c11 : C(sp3)-CO(sp2 of amide) [C4-Cpept]344 c12 : C(sp3)-C(aromatic ring) [C4-C3]345 c13 : C(sp3)-S [C4-SC4]346 c14 : C(sp3)-SH [C4-SH]347 c15 : C(aromatic ring)-OH [C3-OH]348 c________________________________________________ "rigid" torsions:349 c16 : C(carboxyl)-OH [C3-OH]350 c17 : -NH-C(sp2 of guanidyl) [C3-NHX]351 c18 : -C(sp3)-NH2 (guanidyl) [not in Flex]352 c19 : -C(sp3)-NH2 (amide) [Cpept-Npept]307 ! Atom types ------------------------------------------------------------ 308 ! Original types -Scheraga: -Flex: 309 ! H 1 - with aliphatic carbon 1 12 310 ! 2 - with aromatic carbon 3 13 311 ! 3 - with non-sp3 types of nitrogen 2 1 312 ! 4 - with sp3-hybr. nitrogen 2 2 313 ! 5 - with oxygen 4 1 314 ! 6 - with sulfur 3(was 5)1 315 ! C 7 - sp3-hybr. carbon 6,9 3 316 ! 8 - sp2-carbon (carbonyl,carboxyl,carboxylate) 7,11 4 317 ! 9 - aromatic carbon 8,10 4 318 ! O 10 - hydroxyl, ester oxygen (inc. water) 18,19 8 319 ! 11 - carbonyl oxygen 17 9 320 ! 12 - carboxylate oxygen 18,19 10 321 ! N 13 - aliph. nitrogen with 0/1 hydrogen & charged N 13-15 6 322 ! 14 - nitrogen with two hydrogens 13-15 5 323 ! 15 - all other nitrogens (+ sp2-hybrid. in heteroc.) 13-15 7 324 ! S 16 - any sulfur 20,21 18,19 325 ! H 17 - H-delta of Pro, Hyp of ECEPP/3 dataset 5(new) - 326 ! C 18 - C-delta of Pro, Hyp of ECEPP/3 dataset 12(new) - 327 328 ! Classes for torsional potential --------------------------------------- 329 ! 330 ! 1 : 'Omega' = C'(pept.)-N(pept.) [Cpept-Npept] 331 ! 2 : 'Phi' = N(pept.)-C(sp3) [C4-Npept] 332 ! 3 : 'Psi' = C(sp3)-C'(pept.) [C4-Cpept] 333 ! 4 : 'Chi1' = C(sp3)-C(sp3) [C4-C4] 334 ! 5 : C(sp3)-OH (Hydroxyl) [C4-OH] 335 ! 6 : C(sp3)-NH2 [C4-NH2] 336 ! 7 : C(sp3)-NH3+ [C4-NH3+] 337 ! 8 : C(sp3)-NH-(guanidyl) [C4-NHX] 338 ! 9 : C(sp3)-COOH(carboxyl) [C4-COO] 339 ! 10 : C(sp3)-COO-(carboxylate) [C4-COO] 340 ! 11 : C(sp3)-CO(sp2 of amide) [C4-Cpept] 341 ! 12 : C(sp3)-C(aromatic ring) [C4-C3] 342 ! 13 : C(sp3)-S [C4-SC4] 343 ! 14 : C(sp3)-SH [C4-SH] 344 ! 15 : C(aromatic ring)-OH [C3-OH] 345 ! ________________________________________________ "rigid" torsions: 346 ! 16 : C(carboxyl)-OH [C3-OH] 347 ! 17 : -NH-C(sp2 of guanidyl) [C3-NHX] 348 ! 18 : -C(sp3)-NH2 (guanidyl) [not in Flex] 349 ! 19 : -C(sp3)-NH2 (amide) [Cpept-Npept] 353 350 354 351 data conv/332.d0/ ! to convert electrost. energy into [kcal/mole] 355 352 356 c------------------------- ECEPP/3 potential --------------------------------357 c1) Momany F.A McGuire R.F Burgess A.W Scheraga H.A J Phys Chem v79 2361-2381358 c1975359 c2) Nemethy G Pottle M.S Scheraga H.A, J Phys Chem v87 1883-1887 1983360 c3) Sippl M.J Nemethy G Scheraga H.A J Phys Chem v88 6231-6233 1984361 c4) Nemethy G Gibson K.D Palmer K.A Yoon C.N Paterlini G Zagari A Rumsey S362 cScheraga H.A J Phys Chem v96 6472-6484 1992363 c----------------------------------------------------------------------------353 ! ------------------------- ECEPP/3 potential -------------------------------- 354 ! 1) Momany F.A McGuire R.F Burgess A.W Scheraga H.A J Phys Chem v79 2361-2381 355 ! 1975 356 ! 2) Nemethy G Pottle M.S Scheraga H.A, J Phys Chem v87 1883-1887 1983 357 ! 3) Sippl M.J Nemethy G Scheraga H.A J Phys Chem v88 6231-6233 1984 358 ! 4) Nemethy G Gibson K.D Palmer K.A Yoon C.N Paterlini G Zagari A Rumsey S 359 ! Scheraga H.A J Phys Chem v96 6472-6484 1992 360 ! ---------------------------------------------------------------------------- 364 361 365 362 data eps_s/2.d0/ ! Distance-INdependent diel. constant 366 cdata eps_s/6.d0/ ! Distance-INdependent diel. constant363 ! data eps_s/6.d0/ ! Distance-INdependent diel. constant 367 364 data plt/78.d0/, slp/0.3d0/ ! Parameters for Epsilon(R) 368 365 369 366 data ehm /362.55d0/ ! Angstrom**2/3 * kcal / mol ! from KONF90 370 ccdata ehm /362.09561409d0/ ! Angstrom**2/3 * kcal / mol371 cFrom:372 c1.5373 c* elementary charge = 4.80325 *e+2 Angstrom**3/2 * g**1/2 * s**(-1)374 c* Planck's constant/2*Pi = 1.0545887 *e-34 Joule * s375 c* Avogadro's number = 6.022045 *e+23 mol**(-1)376 c/ sqrt (mass of electron) = sqrt (9.109534 *e-28 g )377 c/ thermal equivalent = 4.1868 *e+3 Joule * kcal**(-1)378 ccdata ehm /362.36d0/ ! calculated using Tab II in ref. 2379 ccdata 1/ehm /2.757670d-3/ ! 3*sqrt(m)/(2*e*h) taken from ICM380 381 c---------------------- atomic polarizabilties (*100,[Angstrom**3])382 c1 2 3 4 5 6 7 8 9 10 11 12367 ! data ehm /362.09561409d0/ ! Angstrom**2/3 * kcal / mol 368 ! From: 369 ! 1.5 370 ! * elementary charge = 4.80325 *e+2 Angstrom**3/2 * g**1/2 * s**(-1) 371 ! * Planck's constant/2*Pi = 1.0545887 *e-34 Joule * s 372 ! * Avogadro's number = 6.022045 *e+23 mol**(-1) 373 ! / sqrt (mass of electron) = sqrt (9.109534 *e-28 g ) 374 ! / thermal equivalent = 4.1868 *e+3 Joule * kcal**(-1) 375 ! data ehm /362.36d0/ ! calculated using Tab II in ref. 2 376 ! data 1/ehm /2.757670d-3/ ! 3*sqrt(m)/(2*e*h) taken from ICM 377 378 ! ---------------------- atomic polarizabilties (*100,[Angstrom**3]) 379 ! 1 2 3 4 5 6 7 8 9 10 11 12 383 380 data atpl/42.,42.,42.,42.,42.,42.,93.,151.,115.,59.,84.,59., 384 c13 14 15 16 17 18385 #93.,93.,93.,220.,42.,93./386 c---------------------- effective numbers of electrons (*100,ref. 2)387 c1 2 3 4 5 6 7 8 9 10 11 12381 ! 13 14 15 16 17 18 382 & 93.,93.,93.,220.,42.,93./ 383 ! ---------------------- effective numbers of electrons (*100,ref. 2) 384 ! 1 2 3 4 5 6 7 8 9 10 11 12 388 385 data efel/85.,85.,85.,85.,85.,85.,520.,520.,520.,700.,700.,700., 389 c13 14 15 16 17 18390 #610.,610.,610.,1480.,85.,520./391 c------------------------- min. pairwise 6-12 energy (*1000,[kcal/mol])392 c1 2 3 4 5 6 7 8 9 10 11 12386 ! 13 14 15 16 17 18 387 & 610.,610.,610.,1480.,85.,520./ 388 ! ------------------------- min. pairwise 6-12 energy (*1000,[kcal/mol]) 389 ! 1 2 3 4 5 6 7 8 9 10 11 12 393 390 data emin/37.,36.,61.,61.,44.,36.,38.,140.,99.,94.,200.,94., 394 c13 14 15 16 17 18395 #107.,107.,107.,223.,99.,38./396 c---------------------------- opt. pairwise distance (*100,[Angstrom])397 c1 2 3 4 5 6 7 8 9 10 11391 ! 13 14 15 16 17 18 392 & 107.,107.,107.,223.,99.,38./ 393 ! ---------------------------- opt. pairwise distance (*100,[Angstrom]) 394 ! 1 2 3 4 5 6 7 8 9 10 11 398 395 data rmin/292.,293.,268.,268.,283.,293.,412.,374.,370.,324.,312., 399 c12 13 14 15 16 17 18400 #324.,351.,351.,351.,415.,248.,412./401 c---------------------------------------------- Hydrogen-bond donors402 c1 2 3 4 5 6396 ! 12 13 14 15 16 17 18 397 & 324.,351.,351.,351.,415.,248.,412./ 398 ! ---------------------------------------------- Hydrogen-bond donors 399 ! 1 2 3 4 5 6 403 400 data do_s/.false.,.false.,.true.,.true.,.true.,.false., 404 c7 8 9 10 11 12405 #.false.,.false.,.false.,.false.,.false.,.false.,406 c13 14 15 16 17 18407 #.false.,.false.,.false.,.false.,.false.,.false./408 c-------------------------------------------- Hydrogen-bond acceptors409 c1 2 3 4 5 6401 ! 7 8 9 10 11 12 402 & .false.,.false.,.false.,.false.,.false.,.false., 403 ! 13 14 15 16 17 18 404 & .false.,.false.,.false.,.false.,.false.,.false./ 405 ! -------------------------------------------- Hydrogen-bond acceptors 406 ! 1 2 3 4 5 6 410 407 data ac_s/.false.,.false.,.false.,.false.,.false.,.false., 411 c7 8 9 10 11 12412 #.false.,.false.,.false.,.true.,.true.,.true.,413 c13 14 15 16 17 18414 #.true.,.true.,.true.,.false.,.false.,.false./415 cc #.false.,.true.,.true.,.false.,.false.,.false./ !! ICM416 c--------------------------------- HB-parameters (/1000,attraction)408 ! 7 8 9 10 11 12 409 & .false.,.false.,.false.,.true.,.true.,.true., 410 ! 13 14 15 16 17 18 411 & .true.,.true.,.true.,.false.,.false.,.false./ 412 ! & .false.,.true.,.true.,.false.,.false.,.false./ !! ICM 413 ! --------------------------------- HB-parameters (/1000,attraction) 417 414 data chb_s/2624.,2624.,4610.,.0, ! given as: 418 #4014.,4014.,5783.,.0, ! (ac_typ x do_typ)419 #2624.,2624.,4610.,.0, ! to be used:420 #8244.,8244.,8244.,.0, ! (DO_typ x AC_typ)421 #8244.,8244.,8244.,.0, ! i.e.:422 #8244.,8244.,8244.,.0/ ! ( 3-5 x 10-15 )423 c--------------------------------- HB-parameters (/1000,repulsion)415 & 4014.,4014.,5783.,.0, ! (ac_typ x do_typ) 416 & 2624.,2624.,4610.,.0, ! to be used: 417 & 8244.,8244.,8244.,.0, ! (DO_typ x AC_typ) 418 & 8244.,8244.,8244.,.0, ! i.e.: 419 & 8244.,8244.,8244.,.0/ ! ( 3-5 x 10-15 ) 420 ! --------------------------------- HB-parameters (/1000,repulsion) 424 421 data ahb_s/ 5890., 5890.,11220.,.0, 425 #12040.,12040.,16583.,.0, ! 13344 -> 16583 = Ref. 3426 #5890., 5890.,11220.,.0,427 #32897.,32897.,32897.,.0,428 #32897.,32897.,32897.,.0,429 #32897.,32897.,32897.,.0/430 431 c1 2 3 4 5 6 7 8 9 10 11 12 13 14 15422 & 12040.,12040.,16583.,.0, ! 13344 -> 16583 = Ref. 3 423 & 5890., 5890.,11220.,.0, 424 & 32897.,32897.,32897.,.0, 425 & 32897.,32897.,32897.,.0, 426 & 32897.,32897.,32897.,.0/ 427 428 ! 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 432 429 data e0to_s /20.,0.,0.,2.7,.6,1.8,1.8,0.,0.,0.,0.,0.,2.,1.5,3.5 433 c16 17 18 19434 #,8.,18.,20.,15./430 ! 16 17 18 19 431 & ,8.,18.,20.,15./ 435 432 data sgto_s /-1.,0.,0., 1.,1., 1., 1.,0.,0.,0.,0.,0.,1., 1.,-1. 436 #,-1.,-1.,-1.,-1./433 & ,-1.,-1.,-1.,-1./ 437 434 data rnto_s / 2.,0.,0., 3.,3., 3., 3.,0.,0.,0.,0.,0.,3., 3., 2. 438 #,2., 2., 2., 2./439 440 c---------------------------- Flex potential ----------------------------------441 cLavery R Sklenar H Zakrzewska K Pullman B J Biomol Struct Dyn v3 989-1014 1986442 cVdW-parameters from: Zhurkin V.B Poltiev V.I Florent'ev V.L Molekulyarnaya443 cBiologiya v14 116 1980444 c------------------------------------------------------------------------------435 & ,2., 2., 2., 2./ 436 437 ! ---------------------------- Flex potential ---------------------------------- 438 ! Lavery R Sklenar H Zakrzewska K Pullman B J Biomol Struct Dyn v3 989-1014 1986 439 ! VdW-parameters from: Zhurkin V.B Poltiev V.I Florent'ev V.L Molekulyarnaya 440 ! Biologiya v14 116 1980 441 ! ------------------------------------------------------------------------------ 445 442 446 443 data plt_f/78.d0/, slp_f/0.16d0/ ! Parameters for Epsilon(R) 447 444 data cohb_f/6.d0/ ! Cut-off distance betw. H- & acceptor atom for HB 448 445 data c_f/ ! ----------- Lennard-Jones C6-parameters (attraction) 449 #40.,40.,40.,40.,40.,40.,100.,126.,126.,86.,121.,105.,126.,105.,450 #146.,213.1,3*0.,40.,40.,40.,40.,40.,100.,126.,126.,86.,121.,105.,451 #126.,105.,146.,213.1,4*0.,40.,40.,40.,40.,100.,126.,126.,86.,121.,452 #105.,126.,105.,146.,213.1,5*0.,40.,40.,40.,100.,126.,126.,86.,121.453 #,105.,126.,105.,146.,213.1,6*0.,40.,40.,100.,126.,126.,86.,121.,454 #105.,126.,105.,146.,213.1,7*0.,40.,100.,126.,126.,86.,121.,105.,455 #126.,105.,146.,213.1,8*0.,250.,316.,316.,217.,305.,264.,316.,264.,456 #367.,489.,9*0.,400.,400.,274.,385.,334.,400.,334.,464.,537.4,10*0.457 #,400.,274.,385.,334.,400.,334.,464.,537.4,11*0.,200.,283.,245.,458 #278.,233.,330.,424.,12*0.,400.,347.,391.,327.,465.,583.,13*0.,300.459 #,339.,284.,403.,530.,14*0.,400.,334.,467.,556.5,15*0.,280.,391.,460 #484.,16*0.,550.,673.4,17*0.,246.,38*0./446 &40.,40.,40.,40.,40.,40.,100.,126.,126.,86.,121.,105.,126.,105., 447 &146.,213.1,3*0.,40.,40.,40.,40.,40.,100.,126.,126.,86.,121.,105., 448 &126.,105.,146.,213.1,4*0.,40.,40.,40.,40.,100.,126.,126.,86.,121., 449 &105.,126.,105.,146.,213.1,5*0.,40.,40.,40.,100.,126.,126.,86.,121. 450 &,105.,126.,105.,146.,213.1,6*0.,40.,40.,100.,126.,126.,86.,121., 451 &105.,126.,105.,146.,213.1,7*0.,40.,100.,126.,126.,86.,121.,105., 452 &126.,105.,146.,213.1,8*0.,250.,316.,316.,217.,305.,264.,316.,264., 453 &367.,489.,9*0.,400.,400.,274.,385.,334.,400.,334.,464.,537.4,10*0. 454 &,400.,274.,385.,334.,400.,334.,464.,537.4,11*0.,200.,283.,245., 455 &278.,233.,330.,424.,12*0.,400.,347.,391.,327.,465.,583.,13*0.,300. 456 &,339.,284.,403.,530.,14*0.,400.,334.,467.,556.5,15*0.,280.,391., 457 &484.,16*0.,550.,673.4,17*0.,246.,38*0./ 461 458 data a_f/ ! ---- Lennard-Jones A12-parameters (/1000,repulsion) 462 #7.74,7.74,7.74,7.74,7.74,7.74,70.6,81.6,81.6,31.3,42.2,36.6,71.4,463 #62.,78.3,189.3,3*0.,7.74,7.74,7.74,7.74,7.74,70.6,61.7,61.7,31.3,464 #17.8,15.4,53.7,62.,58.7,189.3,4*0.,7.74,7.74,7.74,7.74,70.6,81.6,465 #81.6,31.3,42.2,36.6,71.4,62.,78.3,189.3,5*0.,7.74,7.74,7.74,70.6,466 #61.7,61.7,31.3,17.8,15.4,53.7,62.,58.7,189.3,6*0.,7.74,7.74,70.6,467 #81.6,81.6,31.3,42.2,36.6,71.4,62.,78.3,189.3,7*0.,7.74,70.6,81.6,468 #81.6,31.3,42.2,36.6,71.4,62.,78.3,189.3,8*0.,512.,601.,601.,256.,469 #349.,302.,538.,464.,598.,1196.,9*0.,704.,704.,298.,406.,351.,630.,470 #544.,699.,1203.5,10*0.,704.,298.,406.,351.,630.,544.,699.,1203.5,471 #11*0.,129.,176.,153.,269.,233.,303.,561.8,12*0.,240.,208.,366.,472 #317.,413.,772.5,13*0.,180.,317.,274.,358.,702.3,14*0.,565.,488.,473 #629.,1105.8,15*0.,421.,544.,976.8,16*0.,705.,1259.5,17*0.,503.3,474 #38*0./475 c---------------------------------------------- Hydrogen-bond donors476 c1 2 3 4 5 6459 &7.74,7.74,7.74,7.74,7.74,7.74,70.6,81.6,81.6,31.3,42.2,36.6,71.4, 460 &62.,78.3,189.3,3*0.,7.74,7.74,7.74,7.74,7.74,70.6,61.7,61.7,31.3, 461 &17.8,15.4,53.7,62.,58.7,189.3,4*0.,7.74,7.74,7.74,7.74,70.6,81.6, 462 &81.6,31.3,42.2,36.6,71.4,62.,78.3,189.3,5*0.,7.74,7.74,7.74,70.6, 463 &61.7,61.7,31.3,17.8,15.4,53.7,62.,58.7,189.3,6*0.,7.74,7.74,70.6, 464 &81.6,81.6,31.3,42.2,36.6,71.4,62.,78.3,189.3,7*0.,7.74,70.6,81.6, 465 &81.6,31.3,42.2,36.6,71.4,62.,78.3,189.3,8*0.,512.,601.,601.,256., 466 &349.,302.,538.,464.,598.,1196.,9*0.,704.,704.,298.,406.,351.,630., 467 &544.,699.,1203.5,10*0.,704.,298.,406.,351.,630.,544.,699.,1203.5, 468 &11*0.,129.,176.,153.,269.,233.,303.,561.8,12*0.,240.,208.,366., 469 &317.,413.,772.5,13*0.,180.,317.,274.,358.,702.3,14*0.,565.,488., 470 &629.,1105.8,15*0.,421.,544.,976.8,16*0.,705.,1259.5,17*0.,503.3, 471 &38*0./ 472 ! ---------------------------------------------- Hydrogen-bond donors 473 ! 1 2 3 4 5 6 477 474 data do_f/.false.,.false.,.true.,.true.,.true.,.true., 478 c7 8 9 10 11 12479 #.false.,.false.,.false.,.false.,.false.,.false.,480 c13 14 15 16 17 18481 #.false.,.false.,.false.,.false.,.false.,.false./482 c-------------------------------------------- Hydrogen-bond acceptors483 c1 2 3 4 5 6475 ! 7 8 9 10 11 12 476 & .false.,.false.,.false.,.false.,.false.,.false., 477 ! 13 14 15 16 17 18 478 & .false.,.false.,.false.,.false.,.false.,.false./ 479 ! -------------------------------------------- Hydrogen-bond acceptors 480 ! 1 2 3 4 5 6 484 481 data ac_f/.false.,.false.,.false.,.false.,.false.,.false., 485 c7 8 9 10 11 12486 #.false.,.false.,.false.,.true.,.true.,.true.,487 c13 14 15 16 17 18488 #.false.,.false.,.true.,.true.,.false.,.false./489 c--------------------------------- HB-parameters (/1000,attraction)482 ! 7 8 9 10 11 12 483 & .false.,.false.,.false.,.true.,.true.,.true., 484 ! 13 14 15 16 17 18 485 & .false.,.false.,.true.,.true.,.false.,.false./ 486 ! --------------------------------- HB-parameters (/1000,attraction) 490 487 data chb_f/180.,180.,160. ,226.8, ! given as (ac_typ x do_typ) 491 #175.,175.,150. ,305.8, ! to be used as:492 #100.,100., 85. , 85. , ! (Do_typ x Ac_typ)493 #165.,165.,150. ,305.8, ! i.e.:494 #720.,720.,643.1,845.6, ! ( 3-6 x 10-12,15,16 )495 #0., 0., 0. , 0. /496 c--------------------------------- HB-parameters (/1000,repulsion)488 & 175.,175.,150. ,305.8, ! to be used as: 489 & 100.,100., 85. , 85. , ! (Do_typ x Ac_typ) 490 & 165.,165.,150. ,305.8, ! i.e.: 491 & 720.,720.,643.1,845.6, ! ( 3-6 x 10-12,15,16 ) 492 & 0., 0., 0. , 0. / 493 ! --------------------------------- HB-parameters (/1000,repulsion) 497 494 data ahb_f/ 6600., 6600., 6200., 12855., 498 #6400., 6400., 7100., 29216.,499 #2400., 2400., 2400., 2000.,500 #6200., 6200., 7100., 29216.,501 #185000.,185000.,172301.,308235.,502 #0., 0., 0., 0./503 504 c1 2 3 4 5 6 7 8 9 10 11 12 13 14 15495 & 6400., 6400., 7100., 29216., 496 & 2400., 2400., 2400., 2000., 497 & 6200., 6200., 7100., 29216., 498 & 185000.,185000.,172301.,308235., 499 & 0., 0., 0., 0./ 500 501 ! 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 505 502 data e0to_f /20.,2.,.8,2.6,.6,2.1,1.8,3.2,.5,.5,.8,1.2,1.3,1.,6.2 506 c16 17 18 19507 #,6.2, 8.,0.,20./503 ! 16 17 18 19 504 & ,6.2, 8.,0.,20./ 508 505 data sgto_f /-1.,1.,-1., 1.,1., 1., 1.,1.,1.,1.,-1.,1., 1.,1.,-1. 509 #,-1.,-1.,0.,-1./506 & ,-1.,-1.,0.,-1./ 510 507 data rnto_f / 2.,3., 3., 3.,3., 6., 3.,3.,6.,6., 3.,6., 3.,3., 2. 511 #,2., 2.,0.,2./508 & ,2., 2.,0.,2./ 512 509 513 510 data (rsnmcd(i),i=1,nrsty)/ ! Names for all amino acid residue types 514 #'ala ','arg ','arg+','asn ','asp ','asp-','cys ','cyss','gln ',515 #'glu ','glu-','gly ','his ','hise','hisd','his+','hyp ','hypu',516 #'ile ','leu ','lys ','lys+','met ','phe ','cpro','pro ','cpru',517 #'prou','pron','pro+','ser ','thr ','trp ','tyr ','val ' /511 & 'ala ','arg ','arg+','asn ','asp ','asp-','cys ','cyss','gln ', 512 & 'glu ','glu-','gly ','his ','hise','hisd','his+','hyp ','hypu', 513 & 'ile ','leu ','lys ','lys+','met ','phe ','cpro','pro ','cpru', 514 & 'prou','pron','pro+','ser ','thr ','trp ','tyr ','val ' / 518 515 519 516 data (onltcd(i),i=1,nrsty)/ ! One-letter codes for amino acid types 520 #'A', 'R', 'R', 'N', 'D', 'D', 'C', 'C', 'Q',521 #'E', 'E', 'G', 'H', 'H', 'H', 'H', 'P', 'P',522 #'I', 'L', 'K', 'K', 'M', 'F', 'P', 'P', 'P',523 #'P', 'P', 'P', 'S', 'T', 'W', 'Y', 'V' /524 525 cThe vdW radii (in Angstr.) for the atomic groups and526 ccoefficients for their solvation free energy (kcal/molxA**2)527 528 cMethod:529 530 citysol=1 : OONS --> T.Ooi, et al,531 cProc. Natl. Acad. Sci. USA 8 (1987) 3086-3090.532 Citysol=2 : JRF --> J.Vila, et al,533 cPROTEINS: Struct Funct Genet 10(1991) 199-218.534 Citysol=3 : WE92 --> L.Wesson, D.Eisenberg,535 cProtein Science 1 (1992) 227-235.536 Citysol=4 : SCH1 --> D.Eisenberg, et al,537 cChem Scrip 29A (1989) 217-221.538 Citysol=5 : SCH2 --> A.H.Juffer, et al,539 cProteine Science 4 (1995) 2499-2509.540 Citysol=6 : SCH3 --> L.Wesson, D.Eisenberg,541 cProtein Science 1 (1992) 227-235.542 Citysol=7 : SCH4 --> C.A. Schiffer, et al,543 cMol. Simul. 10(1993) 121-149.544 Citysol=8 : EM86 --> D.Eisenberg, A.D. Mclachlan,545 cNature 319 (1986) 199-203.546 Citysol=9 : BM --> B. Freyberg, et al,547 cJ. Mol. Biol. 233 (1993) 275-292.548 549 cATOM550 cTYPE OONS JRF WE92 SCH1 SCH2 SCH3 SCH4 EM86 BM551 552 c1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000553 c2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000554 c3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000555 c4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000556 c5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000557 c6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000558 c7 0.0080 0.2160 0.0120 0.0180 0.0130 0.0040 0.0325 0.016 1.000559 c8 0.4270 -0.7320 0.0120 0.0180 0.0130 0.0040 0.0325 0.016 1.000560 c9 -0.0080 -0.6780 0.0120 0.0180 0.0130 0.0040 0.0325 0.016 1.000561 c10 -0.1720 -0.9100 -0.1160 -0.0090 -0.0070 -0.1130 -0.0175 -0.006 0.000562 c11 -0.0380 -0.2620 -0.1750 -0.0090 -0.0070 -0.1660 -0.2800 -0.006 0.000563 c12 -0.0380 -0.9100 -0.1750 -0.0370 -0.1120 -0.1660 -0.2800 -0.024 0.000564 c13 -0.1320 -0.3120 -0.1860 -0.0380 -0.0870 -0.1690 -0.2175 -0.05 0.000565 c14 -0.1320 -0.3120 -0.1160 -0.0090 -0.0070 -0.1130 -0.0175 -0.006 0.000566 c15 -0.1320 -0.3120 -0.1160 -0.0090 -0.0070 -0.1130 -0.0175 -0.006 0.000567 c16 -0.0210 -0.2810 -0.0180 0.0050 -0.0036 -0.0170 -0.0090 0.021 0.000568 c17 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000569 c18 0.0080 0.2160 0.0120 0.0180 0.0130 0.0040 0.0325 0.016 1.000517 & 'A', 'R', 'R', 'N', 'D', 'D', 'C', 'C', 'Q', 518 & 'E', 'E', 'G', 'H', 'H', 'H', 'H', 'P', 'P', 519 & 'I', 'L', 'K', 'K', 'M', 'F', 'P', 'P', 'P', 520 & 'P', 'P', 'P', 'S', 'T', 'W', 'Y', 'V' / 521 522 ! The vdW radii (in Angstr.) for the atomic groups and 523 ! coefficients for their solvation free energy (kcal/molxA**2) 524 525 ! Method: 526 527 ! itysol=1 : OONS --> T.Ooi, et al, 528 ! Proc. Natl. Acad. Sci. USA 8 (1987) 3086-3090. 529 ! itysol=2 : JRF --> J.Vila, et al, 530 ! PROTEINS: Struct Funct Genet 10(1991) 199-218. 531 ! itysol=3 : WE92 --> L.Wesson, D.Eisenberg, 532 ! Protein Science 1 (1992) 227-235. 533 ! itysol=4 : SCH1 --> D.Eisenberg, et al, 534 ! Chem Scrip 29A (1989) 217-221. 535 ! itysol=5 : SCH2 --> A.H.Juffer, et al, 536 ! Proteine Science 4 (1995) 2499-2509. 537 ! itysol=6 : SCH3 --> L.Wesson, D.Eisenberg, 538 ! Protein Science 1 (1992) 227-235. 539 ! itysol=7 : SCH4 --> C.A. Schiffer, et al, 540 ! Mol. Simul. 10(1993) 121-149. 541 ! itysol=8 : EM86 --> D.Eisenberg, A.D. Mclachlan, 542 ! Nature 319 (1986) 199-203. 543 ! itysol=9 : BM --> B. Freyberg, et al, 544 ! J. Mol. Biol. 233 (1993) 275-292. 545 546 ! ATOM 547 ! TYPE OONS JRF WE92 SCH1 SCH2 SCH3 SCH4 EM86 BM 548 549 ! 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000 550 ! 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000 551 ! 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000 552 ! 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000 553 ! 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000 554 ! 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000 555 ! 7 0.0080 0.2160 0.0120 0.0180 0.0130 0.0040 0.0325 0.016 1.000 556 ! 8 0.4270 -0.7320 0.0120 0.0180 0.0130 0.0040 0.0325 0.016 1.000 557 ! 9 -0.0080 -0.6780 0.0120 0.0180 0.0130 0.0040 0.0325 0.016 1.000 558 !10 -0.1720 -0.9100 -0.1160 -0.0090 -0.0070 -0.1130 -0.0175 -0.006 0.000 559 !11 -0.0380 -0.2620 -0.1750 -0.0090 -0.0070 -0.1660 -0.2800 -0.006 0.000 560 !12 -0.0380 -0.9100 -0.1750 -0.0370 -0.1120 -0.1660 -0.2800 -0.024 0.000 561 !13 -0.1320 -0.3120 -0.1860 -0.0380 -0.0870 -0.1690 -0.2175 -0.05 0.000 562 !14 -0.1320 -0.3120 -0.1160 -0.0090 -0.0070 -0.1130 -0.0175 -0.006 0.000 563 !15 -0.1320 -0.3120 -0.1160 -0.0090 -0.0070 -0.1130 -0.0175 -0.006 0.000 564 !16 -0.0210 -0.2810 -0.0180 0.0050 -0.0036 -0.0170 -0.0090 0.021 0.000 565 !17 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000 566 !18 0.0080 0.2160 0.0120 0.0180 0.0130 0.0040 0.0325 0.016 1.000 570 567 571 568 data coef_sl/54*0.0, 572 #0.008, 0.216, 0.012, 0.018, 0.013, 0.004, 0.0325, 0.016,1.000,573 #0.427,-0.732, 0.012, 0.018, 0.013, 0.004, 0.0325, 0.016,1.000,574 #-.008,-0.678, 0.012, 0.018, 0.013, 0.004, 0.0325, 0.016,1.000,575 #-.172,-0.910,-0.116,-0.009,-0.007,-0.113,-0.0175,-0.006,0.000,576 #-.038,-0.262,-0.116,-0.009,-0.007,-0.113,-0.0175,-0.006,0.000,577 #-.038,-0.910,-0.175,-0.037,-0.112,-0.166,-0.2800,-0.024,0.000,578 #-.132,-0.312,-0.186,-0.038,-0.087,-0.169,-0.2175,-0.05, 0.000,579 #-.132,-0.312,-0.116,-0.009,-0.007,-0.113,-0.0175,-0.006,0.000,580 #-.132,-0.312,-0.116,-0.009,-0.007,-0.113,-0.0175,-0.006,0.000,581 #-.021,-0.281,-0.018, 0.005,-.0036,-0.017,-0.0090, 0.021,0.000,582 #9*0.0,583 #0.008, 0.216, 0.012, 0.018, 0.013, 0.004, 0.0325, 0.016,1.000/569 & 0.008, 0.216, 0.012, 0.018, 0.013, 0.004, 0.0325, 0.016,1.000, 570 & 0.427,-0.732, 0.012, 0.018, 0.013, 0.004, 0.0325, 0.016,1.000, 571 & -.008,-0.678, 0.012, 0.018, 0.013, 0.004, 0.0325, 0.016,1.000, 572 & -.172,-0.910,-0.116,-0.009,-0.007,-0.113,-0.0175,-0.006,0.000, 573 & -.038,-0.262,-0.116,-0.009,-0.007,-0.113,-0.0175,-0.006,0.000, 574 & -.038,-0.910,-0.175,-0.037,-0.112,-0.166,-0.2800,-0.024,0.000, 575 & -.132,-0.312,-0.186,-0.038,-0.087,-0.169,-0.2175,-0.05, 0.000, 576 & -.132,-0.312,-0.116,-0.009,-0.007,-0.113,-0.0175,-0.006,0.000, 577 & -.132,-0.312,-0.116,-0.009,-0.007,-0.113,-0.0175,-0.006,0.000, 578 & -.021,-0.281,-0.018, 0.005,-.0036,-0.017,-0.0090, 0.021,0.000, 579 & 9*0.0, 580 & 0.008, 0.216, 0.012, 0.018, 0.013, 0.004, 0.0325, 0.016,1.000/ 584 581 585 582 data rad_vdw/54*0., 586 #2*2.0,6*1.9,2.0,587 #2*1.55,6*1.9,1.5,588 #2*1.75,6*1.9,1.85,589 #9*1.4,590 #9*1.4,591 #9*1.4,592 #2*1.55,6*1.7,1.5,593 #2*1.55,6*1.7,1.5,594 #2*1.55,6*1.7,1.5,595 #2*2.0,6*1.8,1.85,596 #9*0.,597 #2*2.0,6*1.9,2.0/583 & 2*2.0,6*1.9,2.0, 584 & 2*1.55,6*1.9,1.5, 585 & 2*1.75,6*1.9,1.85, 586 & 9*1.4, 587 & 9*1.4, 588 & 9*1.4, 589 & 2*1.55,6*1.7,1.5, 590 & 2*1.55,6*1.7,1.5, 591 & 2*1.55,6*1.7,1.5, 592 & 2*2.0,6*1.8,1.85, 593 & 9*0., 594 & 2*2.0,6*1.9,2.0/ 598 595 599 596 end
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