source: init_energy.f@ 32289cd

Last change on this file since 32289cd was 32289cd, checked in by baerbaer <baerbaer@…>, 14 years ago

Explicitly declare variables.

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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
13
14 subroutine init_energy(libdir)
15
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
29 include 'INCL.H'
30
31 integer ll, iendst, its
32
33 character libdir*(*),tesfil*80
34
35 if (ientyp.eq.1) then
36 flex = .true.
37 else
38 flex = .false.
39 end if
40
41 lunlib=10
42 ll=iendst(libdir)
43
44 if (flex) then ! Flex
45
46 reslib=libdir(1:ll)//'lib.flx'
47 lunchg=12
48 chgfil=libdir(1:ll)//'charges'
49
50 else
51
52 if (sh2) then ! Scheraga (ECEPP/2)
53 reslib=libdir(1:ll)//'lib.sh2'
54 else ! Scheraga (ECEPP/3)
55 reslib=libdir(1:ll)//'lib.sh3'
56 endif
57
58 endif
59
60 if (ientyp .eq. 2) then
61 reslib=libdir(1:ll)//'lib.lun'
62 endif
63
64 call setpar() ! Initialize force field parameters
65
66
67!----Initialize solvation part if necessary
68 write (*,*) 'init_energy: itysol = ',itysol
69 write(*,*) 'init_energy: esol_scaling = ',isolscl
70
71 its = iabs(itysol)
72
73 if (its.gt.0.and.its.le.mxtysol) then
74
75 ll=iendst(libdir)
76 tesfil = libdir(1:ll)//'tes.dat'
77 open(unit=20,file=tesfil,status='old',err=10)
78 call tessel()
79 close(20)
80
81 else
82
83 if (itysol.ne.0) then
84 write(*,'(a)') ' init_energy> undefined solvent type !'
85 stop
86 endif
87
88 endif
89
90! ___________________________ initialise COMMON 'con_r'
91 idloa=ichar('a')
92 idloz=ichar('z')
93 idupa=ichar('A')
94 idupz=ichar('Z')
95
96 return
97
98 10 write (*, '(a)') 'Cannot open the file with surface points'
99 stop
100
101 end
102
103! *********************
104 subroutine setpar
105
106! __________________________________________________________
107! PURPOSE: initialize parameter set for empirical potentials
108! depending on variable 'flex'
109!
110! CALLS: None
111! __________________________________________________________
112
113 include 'INCL.H'
114
115 double precision hbc, hba, ri, ai, aei, aic, a, aj, c, rij
116
117 integer i, j, iac, ido, jac, jdo
118
119 dimension hbc(mxhbdo,mxhbac),hba(mxhbdo,mxhbac)
120 logical do(mxtyat),ac(mxtyat)
121
122
123 tesgrd = .false. ! numerical check of analytical gradients
124
125! ______________________________________ Lennard-Jones parameters
126 if (flex) then
127
128 plt=plt_f
129 slp=slp_f
130 cohb=cohb_f
131
132 do i=1,mxtyat
133 do j=1,i
134 cij(i,j)=c_f(i,j)
135 cij(j,i)=cij(i,j)
136 aij(i,j)=a_f(i,j)*1000
137 aij(j,i)=aij(i,j)
138 enddo
139 do j=1,mxtyat
140 a14(i,j)=aij(i,j)
141 enddo
142
143 do(i)=do_f(i)
144 ac(i)=ac_f(i)
145 enddo
146
147 do i=1,mxhbdo
148 do j=1,mxhbac
149 hbc(i,j)=chb_f(i,j)
150 hba(i,j)=ahb_f(i,j)
151 enddo
152 enddo
153
154 do i=1,mxtyto
155 e0to(i)=e0to_f(i)/2.
156 sgto(i)=sgto_f(i)
157 rnto(i)=rnto_f(i)
158 enddo
159
160 else ! ---------------------- Scheraga:
161
162 conv=conv/eps_s
163
164 do i=1,mxtyat
165 atpl(i)=atpl(i)/100
166 efel(i)=efel(i)/100
167 emin(i)=emin(i)/1000
168 rmin(i)=rmin(i)/100
169 enddo
170
171 do i=1,mxtyat
172 ri=rmin(i)
173 ai=atpl(i)
174 aei=sqrt(ai/efel(i))
175!c aic=ai/ehm !! ICM
176!c do j=i,mxtyat !! -"-
177 aic=ai*ehm !! comment for ICM:
178 cij(i,i)=aic*ai/(aei+aei) !! -"-
179 a=.5*cij(i,i)*ri**6
180 aij(i,i)=a !!
181 a14(i,i)=.5*a !!
182 do j=i+1,mxtyat !!
183 aj=atpl(j)
184! _______ Constant for 6-12 attractive term (Slater-Kirkwood formula)
185 c=aic*aj/(aei+sqrt(aj/efel(j)))
186 cij(i,j)=c
187 cij(j,i)=c
188! ____________________________ repulsive term (form. 3 & 6 of ref 2)
189 rij=.5*(ri+rmin(j))
190 a=.5*c*rij**6
191 aij(i,j)=a
192 aij(j,i)=a
193 a=.5*a
194 a14(i,j)=a
195 a14(j,i)=a
196 enddo
197 do(i)=do_s(i)
198 ac(i)=ac_s(i)
199 enddo
200
201! +++++++++++++++++++++++++++++++++
202 cij(1,1)=45.5d0
203 aij(1,1)=14090.0d0
204 cij(2,2)=45.5d0
205 aij(2,2)=14380.0d0
206 cij(3,3)=45.5d0
207 aij(3,3)=8420.0d0
208 cij(4,4)=45.5d0
209 aij(4,4)=8420.0d0
210 cij(5,5)=45.5d0
211 aij(5,5)=11680.0d0
212 cij(6,6)=45.5d0
213 aij(6,6)=14380.0d0
214 cij(7,7)=370.5d0
215 aij(7,7)=906100.0d0
216 cij(8,8)=766.6d0
217 aij(8,8)=1049000.0d0
218 cij(9,9)=509.5d0
219 aij(9,9)=653600.0d0
220 cij(10,10)=217.2d0
221 aij(10,10)=125600.0d0
222 cij(11,11)=369.0d0
223 aij(11,11)=170200.0d0
224 cij(12,12)=217.2d0
225 aij(12,12)=125600.0d0
226 cij(13,13)=401.3d0
227 aij(13,13)=375200.0d0
228 cij(14,14)=401.3d0
229 aij(14,14)=375200.0d0
230 cij(15,15)=401.3d0
231 aij(15,15)=375200.0d0
232 cij(16,16)=2274.4d0
233 aij(16,16)=5809000.0d0
234 cij(17,17)=45.5d0
235 aij(17,17)=5340.0d0
236 cij(18,18)=370.5d0
237 aij(18,18)=909000.0d0
238! +++++++++++++++++++++++++++++++++
239 do i=1,mxtyat
240 a14(i,i)=.5*aij(i,i)
241 enddo
242! +++++++++++++++++++++++++++++++++
243
244 do i=1,mxtyat
245! write( *, '(18f14.6)' ) ( a14(i,j), j = 1, mxtyat )
246 enddo
247
248 do i=1,mxhbdo
249 do j=1,mxhbac
250 hbc(i,j)=chb_s(i,j)
251 hba(i,j)=ahb_s(i,j)
252 enddo
253 enddo
254
255 do i=1,mxtyto
256 e0to(i)=e0to_s(i)/2.
257 sgto(i)=sgto_s(i)
258 rnto(i)=rnto_s(i)
259 enddo
260
261
262 endif
263! -------------------------------------------- Hydrogen Bond Parameters
264 do i=1,mxtyat
265 do j=1,mxtyat
266 ihbty(i,j)=0
267 chb(i,j)=0.
268 ahb(i,j)=0.
269 enddo
270 enddo
271
272 iac=0
273 ido=0
274 do i=1,mxtyat
275 if (do(i)) then
276 ido=ido+1
277 jac=0
278 do j=1,i-1
279 if (ac(j)) then
280 jac=jac+1
281 ihbty(i,j)=1
282 ihbty(j,i)=-1
283 chb(i,j)=hbc(ido,jac)
284 chb(j,i)=chb(i,j)
285 ahb(i,j)=hba(ido,jac)
286 ahb(j,i)=ahb(i,j)
287 endif
288 enddo
289 elseif (ac(i)) then
290 iac=iac+1
291 jdo=0
292 do j=1,i-1
293 if (do(j)) then
294 jdo=jdo+1
295 ihbty(i,j)=-1
296 ihbty(j,i)=1
297 chb(i,j)=hbc(jdo,iac)
298 chb(j,i)=chb(i,j)
299 ahb(i,j)=hba(jdo,iac)
300 ahb(j,i)=ahb(i,j)
301 endif
302 enddo
303 endif
304 enddo
305
306 do i=1,mxtyto ! eases calculation of torsional derivatives
307 esnto(i)=e0to(i)*sgto(i)*rnto(i)
308 enddo
309
310 return
311 end
312! **************
313 BLOCK DATA
314
315 include 'INCL.H'
316
317 integer i
318
319! Atom types ------------------------------------------------------------
320! Original types -Scheraga: -Flex:
321! H 1 - with aliphatic carbon 1 12
322! 2 - with aromatic carbon 3 13
323! 3 - with non-sp3 types of nitrogen 2 1
324! 4 - with sp3-hybr. nitrogen 2 2
325! 5 - with oxygen 4 1
326! 6 - with sulfur 3(was 5)1
327! C 7 - sp3-hybr. carbon 6,9 3
328! 8 - sp2-carbon (carbonyl,carboxyl,carboxylate) 7,11 4
329! 9 - aromatic carbon 8,10 4
330! O 10 - hydroxyl, ester oxygen (inc. water) 18,19 8
331! 11 - carbonyl oxygen 17 9
332! 12 - carboxylate oxygen 18,19 10
333! N 13 - aliph. nitrogen with 0/1 hydrogen & charged N 13-15 6
334! 14 - nitrogen with two hydrogens 13-15 5
335! 15 - all other nitrogens (+ sp2-hybrid. in heteroc.) 13-15 7
336! S 16 - any sulfur 20,21 18,19
337! H 17 - H-delta of Pro, Hyp of ECEPP/3 dataset 5(new) -
338! C 18 - C-delta of Pro, Hyp of ECEPP/3 dataset 12(new) -
339
340! Classes for torsional potential ---------------------------------------
341!
342! 1 : 'Omega' = C'(pept.)-N(pept.) [Cpept-Npept]
343! 2 : 'Phi' = N(pept.)-C(sp3) [C4-Npept]
344! 3 : 'Psi' = C(sp3)-C'(pept.) [C4-Cpept]
345! 4 : 'Chi1' = C(sp3)-C(sp3) [C4-C4]
346! 5 : C(sp3)-OH (Hydroxyl) [C4-OH]
347! 6 : C(sp3)-NH2 [C4-NH2]
348! 7 : C(sp3)-NH3+ [C4-NH3+]
349! 8 : C(sp3)-NH-(guanidyl) [C4-NHX]
350! 9 : C(sp3)-COOH(carboxyl) [C4-COO]
351! 10 : C(sp3)-COO-(carboxylate) [C4-COO]
352! 11 : C(sp3)-CO(sp2 of amide) [C4-Cpept]
353! 12 : C(sp3)-C(aromatic ring) [C4-C3]
354! 13 : C(sp3)-S [C4-SC4]
355! 14 : C(sp3)-SH [C4-SH]
356! 15 : C(aromatic ring)-OH [C3-OH]
357! ________________________________________________ "rigid" torsions:
358! 16 : C(carboxyl)-OH [C3-OH]
359! 17 : -NH-C(sp2 of guanidyl) [C3-NHX]
360! 18 : -C(sp3)-NH2 (guanidyl) [not in Flex]
361! 19 : -C(sp3)-NH2 (amide) [Cpept-Npept]
362
363 data conv/332.d0/ ! to convert electrost. energy into [kcal/mole]
364
365! ------------------------- ECEPP/3 potential --------------------------------
366! 1) Momany F.A McGuire R.F Burgess A.W Scheraga H.A J Phys Chem v79 2361-2381
367! 1975
368! 2) Nemethy G Pottle M.S Scheraga H.A, J Phys Chem v87 1883-1887 1983
369! 3) Sippl M.J Nemethy G Scheraga H.A J Phys Chem v88 6231-6233 1984
370! 4) Nemethy G Gibson K.D Palmer K.A Yoon C.N Paterlini G Zagari A Rumsey S
371! Scheraga H.A J Phys Chem v96 6472-6484 1992
372! ----------------------------------------------------------------------------
373
374 data eps_s/2.d0/ ! Distance-INdependent diel. constant
375! data eps_s/6.d0/ ! Distance-INdependent diel. constant
376 data plt/78.d0/, slp/0.3d0/ ! Parameters for Epsilon(R)
377
378 data ehm /362.55d0/ ! Angstrom**2/3 * kcal / mol ! from KONF90
379! data ehm /362.09561409d0/ ! Angstrom**2/3 * kcal / mol
380! From:
381! 1.5
382! * elementary charge = 4.80325 *e+2 Angstrom**3/2 * g**1/2 * s**(-1)
383! * Planck's constant/2*Pi = 1.0545887 *e-34 Joule * s
384! * Avogadro's number = 6.022045 *e+23 mol**(-1)
385! / sqrt (mass of electron) = sqrt (9.109534 *e-28 g )
386! / thermal equivalent = 4.1868 *e+3 Joule * kcal**(-1)
387! data ehm /362.36d0/ ! calculated using Tab II in ref. 2
388! data 1/ehm /2.757670d-3/ ! 3*sqrt(m)/(2*e*h) taken from ICM
389
390! ---------------------- atomic polarizabilties (*100,[Angstrom**3])
391! 1 2 3 4 5 6 7 8 9 10 11 12
392 data atpl/42.,42.,42.,42.,42.,42.,93.,151.,115.,59.,84.,59.,
393! 13 14 15 16 17 18
394 & 93.,93.,93.,220.,42.,93./
395! ---------------------- effective numbers of electrons (*100,ref. 2)
396! 1 2 3 4 5 6 7 8 9 10 11 12
397 data efel/85.,85.,85.,85.,85.,85.,520.,520.,520.,700.,700.,700.,
398! 13 14 15 16 17 18
399 & 610.,610.,610.,1480.,85.,520./
400! ------------------------- min. pairwise 6-12 energy (*1000,[kcal/mol])
401! 1 2 3 4 5 6 7 8 9 10 11 12
402 data emin/37.,36.,61.,61.,44.,36.,38.,140.,99.,94.,200.,94.,
403! 13 14 15 16 17 18
404 & 107.,107.,107.,223.,99.,38./
405! ---------------------------- opt. pairwise distance (*100,[Angstrom])
406! 1 2 3 4 5 6 7 8 9 10 11
407 data rmin/292.,293.,268.,268.,283.,293.,412.,374.,370.,324.,312.,
408! 12 13 14 15 16 17 18
409 & 324.,351.,351.,351.,415.,248.,412./
410! ---------------------------------------------- Hydrogen-bond donors
411! 1 2 3 4 5 6
412 data do_s/.false.,.false.,.true.,.true.,.true.,.false.,
413! 7 8 9 10 11 12
414 & .false.,.false.,.false.,.false.,.false.,.false.,
415! 13 14 15 16 17 18
416 & .false.,.false.,.false.,.false.,.false.,.false./
417! -------------------------------------------- Hydrogen-bond acceptors
418! 1 2 3 4 5 6
419 data ac_s/.false.,.false.,.false.,.false.,.false.,.false.,
420! 7 8 9 10 11 12
421 & .false.,.false.,.false.,.true.,.true.,.true.,
422! 13 14 15 16 17 18
423 & .true.,.true.,.true.,.false.,.false.,.false./
424! & .false.,.true.,.true.,.false.,.false.,.false./ !! ICM
425! --------------------------------- HB-parameters (/1000,attraction)
426 data chb_s/2624.,2624.,4610.,.0, ! given as:
427 & 4014.,4014.,5783.,.0, ! (ac_typ x do_typ)
428 & 2624.,2624.,4610.,.0, ! to be used:
429 & 8244.,8244.,8244.,.0, ! (DO_typ x AC_typ)
430 & 8244.,8244.,8244.,.0, ! i.e.:
431 & 8244.,8244.,8244.,.0/ ! ( 3-5 x 10-15 )
432! --------------------------------- HB-parameters (/1000,repulsion)
433 data ahb_s/ 5890., 5890.,11220.,.0,
434 & 12040.,12040.,16583.,.0, ! 13344 -> 16583 = Ref. 3
435 & 5890., 5890.,11220.,.0,
436 & 32897.,32897.,32897.,.0,
437 & 32897.,32897.,32897.,.0,
438 & 32897.,32897.,32897.,.0/
439
440! 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
441 data e0to_s /20.,0.,0.,2.7,.6,1.8,1.8,0.,0.,0.,0.,0.,2.,1.5,3.5
442! 16 17 18 19
443 & ,8.,18.,20.,15./
444 data sgto_s /-1.,0.,0., 1.,1., 1., 1.,0.,0.,0.,0.,0.,1., 1.,-1.
445 & ,-1.,-1.,-1.,-1./
446 data rnto_s / 2.,0.,0., 3.,3., 3., 3.,0.,0.,0.,0.,0.,3., 3., 2.
447 & ,2., 2., 2., 2./
448
449! ---------------------------- Flex potential ----------------------------------
450! Lavery R Sklenar H Zakrzewska K Pullman B J Biomol Struct Dyn v3 989-1014 1986
451! VdW-parameters from: Zhurkin V.B Poltiev V.I Florent'ev V.L Molekulyarnaya
452! Biologiya v14 116 1980
453! ------------------------------------------------------------------------------
454
455 data plt_f/78.d0/, slp_f/0.16d0/ ! Parameters for Epsilon(R)
456 data cohb_f/6.d0/ ! Cut-off distance betw. H- & acceptor atom for HB
457 data c_f/ ! ----------- Lennard-Jones C6-parameters (attraction)
458 &40.,40.,40.,40.,40.,40.,100.,126.,126.,86.,121.,105.,126.,105.,
459 &146.,213.1,3*0.,40.,40.,40.,40.,40.,100.,126.,126.,86.,121.,105.,
460 &126.,105.,146.,213.1,4*0.,40.,40.,40.,40.,100.,126.,126.,86.,121.,
461 &105.,126.,105.,146.,213.1,5*0.,40.,40.,40.,100.,126.,126.,86.,121.
462 &,105.,126.,105.,146.,213.1,6*0.,40.,40.,100.,126.,126.,86.,121.,
463 &105.,126.,105.,146.,213.1,7*0.,40.,100.,126.,126.,86.,121.,105.,
464 &126.,105.,146.,213.1,8*0.,250.,316.,316.,217.,305.,264.,316.,264.,
465 &367.,489.,9*0.,400.,400.,274.,385.,334.,400.,334.,464.,537.4,10*0.
466 &,400.,274.,385.,334.,400.,334.,464.,537.4,11*0.,200.,283.,245.,
467 &278.,233.,330.,424.,12*0.,400.,347.,391.,327.,465.,583.,13*0.,300.
468 &,339.,284.,403.,530.,14*0.,400.,334.,467.,556.5,15*0.,280.,391.,
469 &484.,16*0.,550.,673.4,17*0.,246.,38*0./
470 data a_f/ ! ---- Lennard-Jones A12-parameters (/1000,repulsion)
471 &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,
472 &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,
473 &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,
474 &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,
475 &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,
476 &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,
477 &81.6,31.3,42.2,36.6,71.4,62.,78.3,189.3,8*0.,512.,601.,601.,256.,
478 &349.,302.,538.,464.,598.,1196.,9*0.,704.,704.,298.,406.,351.,630.,
479 &544.,699.,1203.5,10*0.,704.,298.,406.,351.,630.,544.,699.,1203.5,
480 &11*0.,129.,176.,153.,269.,233.,303.,561.8,12*0.,240.,208.,366.,
481 &317.,413.,772.5,13*0.,180.,317.,274.,358.,702.3,14*0.,565.,488.,
482 &629.,1105.8,15*0.,421.,544.,976.8,16*0.,705.,1259.5,17*0.,503.3,
483 &38*0./
484! ---------------------------------------------- Hydrogen-bond donors
485! 1 2 3 4 5 6
486 data do_f/.false.,.false.,.true.,.true.,.true.,.true.,
487! 7 8 9 10 11 12
488 & .false.,.false.,.false.,.false.,.false.,.false.,
489! 13 14 15 16 17 18
490 & .false.,.false.,.false.,.false.,.false.,.false./
491! -------------------------------------------- Hydrogen-bond acceptors
492! 1 2 3 4 5 6
493 data ac_f/.false.,.false.,.false.,.false.,.false.,.false.,
494! 7 8 9 10 11 12
495 & .false.,.false.,.false.,.true.,.true.,.true.,
496! 13 14 15 16 17 18
497 & .false.,.false.,.true.,.true.,.false.,.false./
498! --------------------------------- HB-parameters (/1000,attraction)
499 data chb_f/180.,180.,160. ,226.8, ! given as (ac_typ x do_typ)
500 & 175.,175.,150. ,305.8, ! to be used as:
501 & 100.,100., 85. , 85. , ! (Do_typ x Ac_typ)
502 & 165.,165.,150. ,305.8, ! i.e.:
503 & 720.,720.,643.1,845.6, ! ( 3-6 x 10-12,15,16 )
504 & 0., 0., 0. , 0. /
505! --------------------------------- HB-parameters (/1000,repulsion)
506 data ahb_f/ 6600., 6600., 6200., 12855.,
507 & 6400., 6400., 7100., 29216.,
508 & 2400., 2400., 2400., 2000.,
509 & 6200., 6200., 7100., 29216.,
510 & 185000.,185000.,172301.,308235.,
511 & 0., 0., 0., 0./
512
513! 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
514 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
515! 16 17 18 19
516 & ,6.2, 8.,0.,20./
517 data sgto_f /-1.,1.,-1., 1.,1., 1., 1.,1.,1.,1.,-1.,1., 1.,1.,-1.
518 & ,-1.,-1.,0.,-1./
519 data rnto_f / 2.,3., 3., 3.,3., 6., 3.,3.,6.,6., 3.,6., 3.,3., 2.
520 & ,2., 2.,0.,2./
521
522 data (rsnmcd(i),i=1,nrsty)/ ! Names for all amino acid residue types
523 & 'ala ','arg ','arg+','asn ','asp ','asp-','cys ','cyss','gln ',
524 & 'glu ','glu-','gly ','his ','hise','hisd','his+','hyp ','hypu',
525 & 'ile ','leu ','lys ','lys+','met ','phe ','cpro','pro ','cpru',
526 & 'prou','pron','pro+','ser ','thr ','trp ','tyr ','val ' /
527
528 data (onltcd(i),i=1,nrsty)/ ! One-letter codes for amino acid types
529 & 'A', 'R', 'R', 'N', 'D', 'D', 'C', 'C', 'Q',
530 & 'E', 'E', 'G', 'H', 'H', 'H', 'H', 'P', 'P',
531 & 'I', 'L', 'K', 'K', 'M', 'F', 'P', 'P', 'P',
532 & 'P', 'P', 'P', 'S', 'T', 'W', 'Y', 'V' /
533
534! The vdW radii (in Angstr.) for the atomic groups and
535! coefficients for their solvation free energy (kcal/molxA**2)
536
537! Method:
538
539! itysol=1 : OONS --> T.Ooi, et al,
540! Proc. Natl. Acad. Sci. USA 8 (1987) 3086-3090.
541! itysol=2 : JRF --> J.Vila, et al,
542! PROTEINS: Struct Funct Genet 10(1991) 199-218.
543! itysol=3 : WE92 --> L.Wesson, D.Eisenberg,
544! Protein Science 1 (1992) 227-235.
545! itysol=4 : SCH1 --> D.Eisenberg, et al,
546! Chem Scrip 29A (1989) 217-221.
547! itysol=5 : SCH2 --> A.H.Juffer, et al,
548! Proteine Science 4 (1995) 2499-2509.
549! itysol=6 : SCH3 --> L.Wesson, D.Eisenberg,
550! Protein Science 1 (1992) 227-235.
551! itysol=7 : SCH4 --> C.A. Schiffer, et al,
552! Mol. Simul. 10(1993) 121-149.
553! itysol=8 : EM86 --> D.Eisenberg, A.D. Mclachlan,
554! Nature 319 (1986) 199-203.
555! itysol=9 : BM --> B. Freyberg, et al,
556! J. Mol. Biol. 233 (1993) 275-292.
557
558! ATOM
559! TYPE OONS JRF WE92 SCH1 SCH2 SCH3 SCH4 EM86 BM
560
561! 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000
562! 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000
563! 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000
564! 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000
565! 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000
566! 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000
567! 7 0.0080 0.2160 0.0120 0.0180 0.0130 0.0040 0.0325 0.016 1.000
568! 8 0.4270 -0.7320 0.0120 0.0180 0.0130 0.0040 0.0325 0.016 1.000
569! 9 -0.0080 -0.6780 0.0120 0.0180 0.0130 0.0040 0.0325 0.016 1.000
570!10 -0.1720 -0.9100 -0.1160 -0.0090 -0.0070 -0.1130 -0.0175 -0.006 0.000
571!11 -0.0380 -0.2620 -0.1750 -0.0090 -0.0070 -0.1660 -0.2800 -0.006 0.000
572!12 -0.0380 -0.9100 -0.1750 -0.0370 -0.1120 -0.1660 -0.2800 -0.024 0.000
573!13 -0.1320 -0.3120 -0.1860 -0.0380 -0.0870 -0.1690 -0.2175 -0.05 0.000
574!14 -0.1320 -0.3120 -0.1160 -0.0090 -0.0070 -0.1130 -0.0175 -0.006 0.000
575!15 -0.1320 -0.3120 -0.1160 -0.0090 -0.0070 -0.1130 -0.0175 -0.006 0.000
576!16 -0.0210 -0.2810 -0.0180 0.0050 -0.0036 -0.0170 -0.0090 0.021 0.000
577!17 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000
578!18 0.0080 0.2160 0.0120 0.0180 0.0130 0.0040 0.0325 0.016 1.000
579
580 data coef_sl/54*0.0,
581 & 0.008, 0.216, 0.012, 0.018, 0.013, 0.004, 0.0325, 0.016,1.000,
582 & 0.427,-0.732, 0.012, 0.018, 0.013, 0.004, 0.0325, 0.016,1.000,
583 & -.008,-0.678, 0.012, 0.018, 0.013, 0.004, 0.0325, 0.016,1.000,
584 & -.172,-0.910,-0.116,-0.009,-0.007,-0.113,-0.0175,-0.006,0.000,
585 & -.038,-0.262,-0.116,-0.009,-0.007,-0.113,-0.0175,-0.006,0.000,
586 & -.038,-0.910,-0.175,-0.037,-0.112,-0.166,-0.2800,-0.024,0.000,
587 & -.132,-0.312,-0.186,-0.038,-0.087,-0.169,-0.2175,-0.05, 0.000,
588 & -.132,-0.312,-0.116,-0.009,-0.007,-0.113,-0.0175,-0.006,0.000,
589 & -.132,-0.312,-0.116,-0.009,-0.007,-0.113,-0.0175,-0.006,0.000,
590 & -.021,-0.281,-0.018, 0.005,-.0036,-0.017,-0.0090, 0.021,0.000,
591 & 9*0.0,
592 & 0.008, 0.216, 0.012, 0.018, 0.013, 0.004, 0.0325, 0.016,1.000/
593
594 data rad_vdw/54*0.,
595 & 2*2.0,6*1.9,2.0,
596 & 2*1.55,6*1.9,1.5,
597 & 2*1.75,6*1.9,1.85,
598 & 9*1.4,
599 & 9*1.4,
600 & 9*1.4,
601 & 2*1.55,6*1.7,1.5,
602 & 2*1.55,6*1.7,1.5,
603 & 2*1.55,6*1.7,1.5,
604 & 2*2.0,6*1.8,1.85,
605 & 9*0.,
606 & 2*2.0,6*1.9,2.0/
607
608 end
609
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