source: init_energy.f@ c076b43

Last change on this file since c076b43 was c076b43, checked in by sandipan <sandipan@…>, 16 years ago

Updated version of Lund force field functions

The Lund force field functions were debugged. A new library file
lib.lun was added to describe the geometrical parameters of
protein molecules consistent with the force field. With this
library file defining the bond lengths and bond angles, energy
values calculated with SMMP with the Lund force field can be
directly compared with those calculated with PROFASI.

git-svn-id: ​svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@17 26dc1dd8-5c4e-0410-9ffe-d298b4865968
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File size: 23.0 KB
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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 character libdir*(*),tesfil*80
32
33 if (ientyp.eq.1) then
34 flex = .true.
35 else
36 flex = .false.
37 end if
38
39 lunlib=10
40 ll=iendst(libdir)
41
42 if (flex) then ! Flex
43
44 reslib=libdir(1:ll)//'lib.flx'
45 lunchg=12
46 chgfil=libdir(1:ll)//'charges'
47
48 else
49
50 if (sh2) then ! Scheraga (ECEPP/2)
51 reslib=libdir(1:ll)//'lib.sh2'
52 else ! Scheraga (ECEPP/3)
53 reslib=libdir(1:ll)//'lib.sh3'
54 endif
55
56 endif
57
58 if (ientyp .eq. 2) then
59 reslib=libdir(1:ll)//'lib.lun'
60 endif
61
62 call setpar() ! Initialize force field parameters
63
64
65!----Initialize solvation part if necessary
66 write (*,*) 'init_energy: itysol = ',itysol
67 write(*,*) 'init_energy: esol_scaling = ',isolscl
68
69 its = iabs(itysol)
70
71 if (its.gt.0.and.its.le.mxtysol) then
72
73 ll=iendst(libdir)
74 tesfil = libdir(1:ll)//'tes.dat'
75 open(unit=20,file=tesfil,status='old',err=10)
76 call tessel()
77 close(20)
78
79 else
80
81 if (itysol.ne.0) then
82 write(*,'(a)') ' init_energy> undefined solvent type !'
83 stop
84 endif
85
86 endif
87
88! ___________________________ initialise COMMON 'con_r'
89 idloa=ichar('a')
90 idloz=ichar('z')
91 idupa=ichar('A')
92 idupz=ichar('Z')
93
94 return
95
96 10 write (*, '(a)') 'Cannot open the file with surface points'
97 stop
98
99 end
100
101! *********************
102 subroutine setpar
103
104! __________________________________________________________
105! PURPOSE: initialize parameter set for empirical potentials
106! depending on variable 'flex'
107!
108! CALLS: None
109! __________________________________________________________
110
111 include 'INCL.H'
112
113 dimension hbc(mxhbdo,mxhbac),hba(mxhbdo,mxhbac)
114 logical do(mxtyat),ac(mxtyat)
115
116
117 tesgrd = .false. ! numerical check of analytical gradients
118
119! ______________________________________ Lennard-Jones parameters
120 if (flex) then
121
122 plt=plt_f
123 slp=slp_f
124 cohb=cohb_f
125
126 do i=1,mxtyat
127 do j=1,i
128 cij(i,j)=c_f(i,j)
129 cij(j,i)=cij(i,j)
130 aij(i,j)=a_f(i,j)*1000
131 aij(j,i)=aij(i,j)
132 enddo
133 do j=1,mxtyat
134 a14(i,j)=aij(i,j)
135 enddo
136
137 do(i)=do_f(i)
138 ac(i)=ac_f(i)
139 enddo
140
141 do i=1,mxhbdo
142 do j=1,mxhbac
143 hbc(i,j)=chb_f(i,j)
144 hba(i,j)=ahb_f(i,j)
145 enddo
146 enddo
147
148 do i=1,mxtyto
149 e0to(i)=e0to_f(i)/2.
150 sgto(i)=sgto_f(i)
151 rnto(i)=rnto_f(i)
152 enddo
153
154 else ! ---------------------- Scheraga:
155
156 conv=conv/eps_s
157
158 do i=1,mxtyat
159 atpl(i)=atpl(i)/100
160 efel(i)=efel(i)/100
161 emin(i)=emin(i)/1000
162 rmin(i)=rmin(i)/100
163 enddo
164
165 do i=1,mxtyat
166 ri=rmin(i)
167 ai=atpl(i)
168 aei=sqrt(ai/efel(i))
169!c aic=ai/ehm !! ICM
170!c do j=i,mxtyat !! -"-
171 aic=ai*ehm !! comment for ICM:
172 cij(i,i)=aic*ai/(aei+aei) !! -"-
173 a=.5*cij(i,i)*ri**6
174 aij(i,i)=a !!
175 a14(i,i)=.5*a !!
176 do j=i+1,mxtyat !!
177 aj=atpl(j)
178! _______ Constant for 6-12 attractive term (Slater-Kirkwood formula)
179 c=aic*aj/(aei+sqrt(aj/efel(j)))
180 cij(i,j)=c
181 cij(j,i)=c
182! ____________________________ repulsive term (form. 3 & 6 of ref 2)
183 rij=.5*(ri+rmin(j))
184 a=.5*c*rij**6
185 aij(i,j)=a
186 aij(j,i)=a
187 a=.5*a
188 a14(i,j)=a
189 a14(j,i)=a
190 enddo
191 do(i)=do_s(i)
192 ac(i)=ac_s(i)
193 enddo
194
195! +++++++++++++++++++++++++++++++++
196 cij(1,1)=45.5d0
197 aij(1,1)=14090.0d0
198 cij(2,2)=45.5d0
199 aij(2,2)=14380.0d0
200 cij(3,3)=45.5d0
201 aij(3,3)=8420.0d0
202 cij(4,4)=45.5d0
203 aij(4,4)=8420.0d0
204 cij(5,5)=45.5d0
205 aij(5,5)=11680.0d0
206 cij(6,6)=45.5d0
207 aij(6,6)=14380.0d0
208 cij(7,7)=370.5d0
209 aij(7,7)=906100.0d0
210 cij(8,8)=766.6d0
211 aij(8,8)=1049000.0d0
212 cij(9,9)=509.5d0
213 aij(9,9)=653600.0d0
214 cij(10,10)=217.2d0
215 aij(10,10)=125600.0d0
216 cij(11,11)=369.0d0
217 aij(11,11)=170200.0d0
218 cij(12,12)=217.2d0
219 aij(12,12)=125600.0d0
220 cij(13,13)=401.3d0
221 aij(13,13)=375200.0d0
222 cij(14,14)=401.3d0
223 aij(14,14)=375200.0d0
224 cij(15,15)=401.3d0
225 aij(15,15)=375200.0d0
226 cij(16,16)=2274.4d0
227 aij(16,16)=5809000.0d0
228 cij(17,17)=45.5d0
229 aij(17,17)=5340.0d0
230 cij(18,18)=370.5d0
231 aij(18,18)=909000.0d0
232! +++++++++++++++++++++++++++++++++
233 do i=1,mxtyat
234 a14(i,i)=.5*aij(i,i)
235 enddo
236! +++++++++++++++++++++++++++++++++
237
238 do i=1,mxtyat
239! write( *, '(18f14.6)' ) ( a14(i,j), j = 1, mxtyat )
240 enddo
241
242 do i=1,mxhbdo
243 do j=1,mxhbac
244 hbc(i,j)=chb_s(i,j)
245 hba(i,j)=ahb_s(i,j)
246 enddo
247 enddo
248
249 do i=1,mxtyto
250 e0to(i)=e0to_s(i)/2.
251 sgto(i)=sgto_s(i)
252 rnto(i)=rnto_s(i)
253 enddo
254
255
256 endif
257! -------------------------------------------- Hydrogen Bond Parameters
258 do i=1,mxtyat
259 do j=1,mxtyat
260 ihbty(i,j)=0
261 chb(i,j)=0.
262 ahb(i,j)=0.
263 enddo
264 enddo
265
266 iac=0
267 ido=0
268 do i=1,mxtyat
269 if (do(i)) then
270 ido=ido+1
271 jac=0
272 do j=1,i-1
273 if (ac(j)) then
274 jac=jac+1
275 ihbty(i,j)=1
276 ihbty(j,i)=-1
277 chb(i,j)=hbc(ido,jac)
278 chb(j,i)=chb(i,j)
279 ahb(i,j)=hba(ido,jac)
280 ahb(j,i)=ahb(i,j)
281 endif
282 enddo
283 elseif (ac(i)) then
284 iac=iac+1
285 jdo=0
286 do j=1,i-1
287 if (do(j)) then
288 jdo=jdo+1
289 ihbty(i,j)=-1
290 ihbty(j,i)=1
291 chb(i,j)=hbc(jdo,iac)
292 chb(j,i)=chb(i,j)
293 ahb(i,j)=hba(jdo,iac)
294 ahb(j,i)=ahb(i,j)
295 endif
296 enddo
297 endif
298 enddo
299
300 do i=1,mxtyto ! eases calculation of torsional derivatives
301 esnto(i)=e0to(i)*sgto(i)*rnto(i)
302 enddo
303
304 return
305 end
306! **************
307 BLOCK DATA
308
309 include 'INCL.H'
310
311! Atom types ------------------------------------------------------------
312! Original types -Scheraga: -Flex:
313! H 1 - with aliphatic carbon 1 12
314! 2 - with aromatic carbon 3 13
315! 3 - with non-sp3 types of nitrogen 2 1
316! 4 - with sp3-hybr. nitrogen 2 2
317! 5 - with oxygen 4 1
318! 6 - with sulfur 3(was 5)1
319! C 7 - sp3-hybr. carbon 6,9 3
320! 8 - sp2-carbon (carbonyl,carboxyl,carboxylate) 7,11 4
321! 9 - aromatic carbon 8,10 4
322! O 10 - hydroxyl, ester oxygen (inc. water) 18,19 8
323! 11 - carbonyl oxygen 17 9
324! 12 - carboxylate oxygen 18,19 10
325! N 13 - aliph. nitrogen with 0/1 hydrogen & charged N 13-15 6
326! 14 - nitrogen with two hydrogens 13-15 5
327! 15 - all other nitrogens (+ sp2-hybrid. in heteroc.) 13-15 7
328! S 16 - any sulfur 20,21 18,19
329! H 17 - H-delta of Pro, Hyp of ECEPP/3 dataset 5(new) -
330! C 18 - C-delta of Pro, Hyp of ECEPP/3 dataset 12(new) -
331
332! Classes for torsional potential ---------------------------------------
333!
334! 1 : 'Omega' = C'(pept.)-N(pept.) [Cpept-Npept]
335! 2 : 'Phi' = N(pept.)-C(sp3) [C4-Npept]
336! 3 : 'Psi' = C(sp3)-C'(pept.) [C4-Cpept]
337! 4 : 'Chi1' = C(sp3)-C(sp3) [C4-C4]
338! 5 : C(sp3)-OH (Hydroxyl) [C4-OH]
339! 6 : C(sp3)-NH2 [C4-NH2]
340! 7 : C(sp3)-NH3+ [C4-NH3+]
341! 8 : C(sp3)-NH-(guanidyl) [C4-NHX]
342! 9 : C(sp3)-COOH(carboxyl) [C4-COO]
343! 10 : C(sp3)-COO-(carboxylate) [C4-COO]
344! 11 : C(sp3)-CO(sp2 of amide) [C4-Cpept]
345! 12 : C(sp3)-C(aromatic ring) [C4-C3]
346! 13 : C(sp3)-S [C4-SC4]
347! 14 : C(sp3)-SH [C4-SH]
348! 15 : C(aromatic ring)-OH [C3-OH]
349! ________________________________________________ "rigid" torsions:
350! 16 : C(carboxyl)-OH [C3-OH]
351! 17 : -NH-C(sp2 of guanidyl) [C3-NHX]
352! 18 : -C(sp3)-NH2 (guanidyl) [not in Flex]
353! 19 : -C(sp3)-NH2 (amide) [Cpept-Npept]
354
355 data conv/332.d0/ ! to convert electrost. energy into [kcal/mole]
356
357! ------------------------- ECEPP/3 potential --------------------------------
358! 1) Momany F.A McGuire R.F Burgess A.W Scheraga H.A J Phys Chem v79 2361-2381
359! 1975
360! 2) Nemethy G Pottle M.S Scheraga H.A, J Phys Chem v87 1883-1887 1983
361! 3) Sippl M.J Nemethy G Scheraga H.A J Phys Chem v88 6231-6233 1984
362! 4) Nemethy G Gibson K.D Palmer K.A Yoon C.N Paterlini G Zagari A Rumsey S
363! Scheraga H.A J Phys Chem v96 6472-6484 1992
364! ----------------------------------------------------------------------------
365
366 data eps_s/2.d0/ ! Distance-INdependent diel. constant
367! data eps_s/6.d0/ ! Distance-INdependent diel. constant
368 data plt/78.d0/, slp/0.3d0/ ! Parameters for Epsilon(R)
369
370 data ehm /362.55d0/ ! Angstrom**2/3 * kcal / mol ! from KONF90
371! data ehm /362.09561409d0/ ! Angstrom**2/3 * kcal / mol
372! From:
373! 1.5
374! * elementary charge = 4.80325 *e+2 Angstrom**3/2 * g**1/2 * s**(-1)
375! * Planck's constant/2*Pi = 1.0545887 *e-34 Joule * s
376! * Avogadro's number = 6.022045 *e+23 mol**(-1)
377! / sqrt (mass of electron) = sqrt (9.109534 *e-28 g )
378! / thermal equivalent = 4.1868 *e+3 Joule * kcal**(-1)
379! data ehm /362.36d0/ ! calculated using Tab II in ref. 2
380! data 1/ehm /2.757670d-3/ ! 3*sqrt(m)/(2*e*h) taken from ICM
381
382! ---------------------- atomic polarizabilties (*100,[Angstrom**3])
383! 1 2 3 4 5 6 7 8 9 10 11 12
384 data atpl/42.,42.,42.,42.,42.,42.,93.,151.,115.,59.,84.,59.,
385! 13 14 15 16 17 18
386 & 93.,93.,93.,220.,42.,93./
387! ---------------------- effective numbers of electrons (*100,ref. 2)
388! 1 2 3 4 5 6 7 8 9 10 11 12
389 data efel/85.,85.,85.,85.,85.,85.,520.,520.,520.,700.,700.,700.,
390! 13 14 15 16 17 18
391 & 610.,610.,610.,1480.,85.,520./
392! ------------------------- min. pairwise 6-12 energy (*1000,[kcal/mol])
393! 1 2 3 4 5 6 7 8 9 10 11 12
394 data emin/37.,36.,61.,61.,44.,36.,38.,140.,99.,94.,200.,94.,
395! 13 14 15 16 17 18
396 & 107.,107.,107.,223.,99.,38./
397! ---------------------------- opt. pairwise distance (*100,[Angstrom])
398! 1 2 3 4 5 6 7 8 9 10 11
399 data rmin/292.,293.,268.,268.,283.,293.,412.,374.,370.,324.,312.,
400! 12 13 14 15 16 17 18
401 & 324.,351.,351.,351.,415.,248.,412./
402! ---------------------------------------------- Hydrogen-bond donors
403! 1 2 3 4 5 6
404 data do_s/.false.,.false.,.true.,.true.,.true.,.false.,
405! 7 8 9 10 11 12
406 & .false.,.false.,.false.,.false.,.false.,.false.,
407! 13 14 15 16 17 18
408 & .false.,.false.,.false.,.false.,.false.,.false./
409! -------------------------------------------- Hydrogen-bond acceptors
410! 1 2 3 4 5 6
411 data ac_s/.false.,.false.,.false.,.false.,.false.,.false.,
412! 7 8 9 10 11 12
413 & .false.,.false.,.false.,.true.,.true.,.true.,
414! 13 14 15 16 17 18
415 & .true.,.true.,.true.,.false.,.false.,.false./
416! & .false.,.true.,.true.,.false.,.false.,.false./ !! ICM
417! --------------------------------- HB-parameters (/1000,attraction)
418 data chb_s/2624.,2624.,4610.,.0, ! given as:
419 & 4014.,4014.,5783.,.0, ! (ac_typ x do_typ)
420 & 2624.,2624.,4610.,.0, ! to be used:
421 & 8244.,8244.,8244.,.0, ! (DO_typ x AC_typ)
422 & 8244.,8244.,8244.,.0, ! i.e.:
423 & 8244.,8244.,8244.,.0/ ! ( 3-5 x 10-15 )
424! --------------------------------- HB-parameters (/1000,repulsion)
425 data ahb_s/ 5890., 5890.,11220.,.0,
426 & 12040.,12040.,16583.,.0, ! 13344 -> 16583 = Ref. 3
427 & 5890., 5890.,11220.,.0,
428 & 32897.,32897.,32897.,.0,
429 & 32897.,32897.,32897.,.0,
430 & 32897.,32897.,32897.,.0/
431
432! 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
433 data e0to_s /20.,0.,0.,2.7,.6,1.8,1.8,0.,0.,0.,0.,0.,2.,1.5,3.5
434! 16 17 18 19
435 & ,8.,18.,20.,15./
436 data sgto_s /-1.,0.,0., 1.,1., 1., 1.,0.,0.,0.,0.,0.,1., 1.,-1.
437 & ,-1.,-1.,-1.,-1./
438 data rnto_s / 2.,0.,0., 3.,3., 3., 3.,0.,0.,0.,0.,0.,3., 3., 2.
439 & ,2., 2., 2., 2./
440
441! ---------------------------- Flex potential ----------------------------------
442! Lavery R Sklenar H Zakrzewska K Pullman B J Biomol Struct Dyn v3 989-1014 1986
443! VdW-parameters from: Zhurkin V.B Poltiev V.I Florent'ev V.L Molekulyarnaya
444! Biologiya v14 116 1980
445! ------------------------------------------------------------------------------
446
447 data plt_f/78.d0/, slp_f/0.16d0/ ! Parameters for Epsilon(R)
448 data cohb_f/6.d0/ ! Cut-off distance betw. H- & acceptor atom for HB
449 data c_f/ ! ----------- Lennard-Jones C6-parameters (attraction)
450 &40.,40.,40.,40.,40.,40.,100.,126.,126.,86.,121.,105.,126.,105.,
451 &146.,213.1,3*0.,40.,40.,40.,40.,40.,100.,126.,126.,86.,121.,105.,
452 &126.,105.,146.,213.1,4*0.,40.,40.,40.,40.,100.,126.,126.,86.,121.,
453 &105.,126.,105.,146.,213.1,5*0.,40.,40.,40.,100.,126.,126.,86.,121.
454 &,105.,126.,105.,146.,213.1,6*0.,40.,40.,100.,126.,126.,86.,121.,
455 &105.,126.,105.,146.,213.1,7*0.,40.,100.,126.,126.,86.,121.,105.,
456 &126.,105.,146.,213.1,8*0.,250.,316.,316.,217.,305.,264.,316.,264.,
457 &367.,489.,9*0.,400.,400.,274.,385.,334.,400.,334.,464.,537.4,10*0.
458 &,400.,274.,385.,334.,400.,334.,464.,537.4,11*0.,200.,283.,245.,
459 &278.,233.,330.,424.,12*0.,400.,347.,391.,327.,465.,583.,13*0.,300.
460 &,339.,284.,403.,530.,14*0.,400.,334.,467.,556.5,15*0.,280.,391.,
461 &484.,16*0.,550.,673.4,17*0.,246.,38*0./
462 data a_f/ ! ---- Lennard-Jones A12-parameters (/1000,repulsion)
463 &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,
464 &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,
465 &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,
466 &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,
467 &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,
468 &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,
469 &81.6,31.3,42.2,36.6,71.4,62.,78.3,189.3,8*0.,512.,601.,601.,256.,
470 &349.,302.,538.,464.,598.,1196.,9*0.,704.,704.,298.,406.,351.,630.,
471 &544.,699.,1203.5,10*0.,704.,298.,406.,351.,630.,544.,699.,1203.5,
472 &11*0.,129.,176.,153.,269.,233.,303.,561.8,12*0.,240.,208.,366.,
473 &317.,413.,772.5,13*0.,180.,317.,274.,358.,702.3,14*0.,565.,488.,
474 &629.,1105.8,15*0.,421.,544.,976.8,16*0.,705.,1259.5,17*0.,503.3,
475 &38*0./
476! ---------------------------------------------- Hydrogen-bond donors
477! 1 2 3 4 5 6
478 data do_f/.false.,.false.,.true.,.true.,.true.,.true.,
479! 7 8 9 10 11 12
480 & .false.,.false.,.false.,.false.,.false.,.false.,
481! 13 14 15 16 17 18
482 & .false.,.false.,.false.,.false.,.false.,.false./
483! -------------------------------------------- Hydrogen-bond acceptors
484! 1 2 3 4 5 6
485 data ac_f/.false.,.false.,.false.,.false.,.false.,.false.,
486! 7 8 9 10 11 12
487 & .false.,.false.,.false.,.true.,.true.,.true.,
488! 13 14 15 16 17 18
489 & .false.,.false.,.true.,.true.,.false.,.false./
490! --------------------------------- HB-parameters (/1000,attraction)
491 data chb_f/180.,180.,160. ,226.8, ! given as (ac_typ x do_typ)
492 & 175.,175.,150. ,305.8, ! to be used as:
493 & 100.,100., 85. , 85. , ! (Do_typ x Ac_typ)
494 & 165.,165.,150. ,305.8, ! i.e.:
495 & 720.,720.,643.1,845.6, ! ( 3-6 x 10-12,15,16 )
496 & 0., 0., 0. , 0. /
497! --------------------------------- HB-parameters (/1000,repulsion)
498 data ahb_f/ 6600., 6600., 6200., 12855.,
499 & 6400., 6400., 7100., 29216.,
500 & 2400., 2400., 2400., 2000.,
501 & 6200., 6200., 7100., 29216.,
502 & 185000.,185000.,172301.,308235.,
503 & 0., 0., 0., 0./
504
505! 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
506 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
507! 16 17 18 19
508 & ,6.2, 8.,0.,20./
509 data sgto_f /-1.,1.,-1., 1.,1., 1., 1.,1.,1.,1.,-1.,1., 1.,1.,-1.
510 & ,-1.,-1.,0.,-1./
511 data rnto_f / 2.,3., 3., 3.,3., 6., 3.,3.,6.,6., 3.,6., 3.,3., 2.
512 & ,2., 2.,0.,2./
513
514 data (rsnmcd(i),i=1,nrsty)/ ! Names for all amino acid residue types
515 & 'ala ','arg ','arg+','asn ','asp ','asp-','cys ','cyss','gln ',
516 & 'glu ','glu-','gly ','his ','hise','hisd','his+','hyp ','hypu',
517 & 'ile ','leu ','lys ','lys+','met ','phe ','cpro','pro ','cpru',
518 & 'prou','pron','pro+','ser ','thr ','trp ','tyr ','val ' /
519
520 data (onltcd(i),i=1,nrsty)/ ! One-letter codes for amino acid types
521 & 'A', 'R', 'R', 'N', 'D', 'D', 'C', 'C', 'Q',
522 & 'E', 'E', 'G', 'H', 'H', 'H', 'H', 'P', 'P',
523 & 'I', 'L', 'K', 'K', 'M', 'F', 'P', 'P', 'P',
524 & 'P', 'P', 'P', 'S', 'T', 'W', 'Y', 'V' /
525
526! The vdW radii (in Angstr.) for the atomic groups and
527! coefficients for their solvation free energy (kcal/molxA**2)
528
529! Method:
530
531! itysol=1 : OONS --> T.Ooi, et al,
532! Proc. Natl. Acad. Sci. USA 8 (1987) 3086-3090.
533! itysol=2 : JRF --> J.Vila, et al,
534! PROTEINS: Struct Funct Genet 10(1991) 199-218.
535! itysol=3 : WE92 --> L.Wesson, D.Eisenberg,
536! Protein Science 1 (1992) 227-235.
537! itysol=4 : SCH1 --> D.Eisenberg, et al,
538! Chem Scrip 29A (1989) 217-221.
539! itysol=5 : SCH2 --> A.H.Juffer, et al,
540! Proteine Science 4 (1995) 2499-2509.
541! itysol=6 : SCH3 --> L.Wesson, D.Eisenberg,
542! Protein Science 1 (1992) 227-235.
543! itysol=7 : SCH4 --> C.A. Schiffer, et al,
544! Mol. Simul. 10(1993) 121-149.
545! itysol=8 : EM86 --> D.Eisenberg, A.D. Mclachlan,
546! Nature 319 (1986) 199-203.
547! itysol=9 : BM --> B. Freyberg, et al,
548! J. Mol. Biol. 233 (1993) 275-292.
549
550! ATOM
551! TYPE OONS JRF WE92 SCH1 SCH2 SCH3 SCH4 EM86 BM
552
553! 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000
554! 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000
555! 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000
556! 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000
557! 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000
558! 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000
559! 7 0.0080 0.2160 0.0120 0.0180 0.0130 0.0040 0.0325 0.016 1.000
560! 8 0.4270 -0.7320 0.0120 0.0180 0.0130 0.0040 0.0325 0.016 1.000
561! 9 -0.0080 -0.6780 0.0120 0.0180 0.0130 0.0040 0.0325 0.016 1.000
562!10 -0.1720 -0.9100 -0.1160 -0.0090 -0.0070 -0.1130 -0.0175 -0.006 0.000
563!11 -0.0380 -0.2620 -0.1750 -0.0090 -0.0070 -0.1660 -0.2800 -0.006 0.000
564!12 -0.0380 -0.9100 -0.1750 -0.0370 -0.1120 -0.1660 -0.2800 -0.024 0.000
565!13 -0.1320 -0.3120 -0.1860 -0.0380 -0.0870 -0.1690 -0.2175 -0.05 0.000
566!14 -0.1320 -0.3120 -0.1160 -0.0090 -0.0070 -0.1130 -0.0175 -0.006 0.000
567!15 -0.1320 -0.3120 -0.1160 -0.0090 -0.0070 -0.1130 -0.0175 -0.006 0.000
568!16 -0.0210 -0.2810 -0.0180 0.0050 -0.0036 -0.0170 -0.0090 0.021 0.000
569!17 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000
570!18 0.0080 0.2160 0.0120 0.0180 0.0130 0.0040 0.0325 0.016 1.000
571
572 data coef_sl/54*0.0,
573 & 0.008, 0.216, 0.012, 0.018, 0.013, 0.004, 0.0325, 0.016,1.000,
574 & 0.427,-0.732, 0.012, 0.018, 0.013, 0.004, 0.0325, 0.016,1.000,
575 & -.008,-0.678, 0.012, 0.018, 0.013, 0.004, 0.0325, 0.016,1.000,
576 & -.172,-0.910,-0.116,-0.009,-0.007,-0.113,-0.0175,-0.006,0.000,
577 & -.038,-0.262,-0.116,-0.009,-0.007,-0.113,-0.0175,-0.006,0.000,
578 & -.038,-0.910,-0.175,-0.037,-0.112,-0.166,-0.2800,-0.024,0.000,
579 & -.132,-0.312,-0.186,-0.038,-0.087,-0.169,-0.2175,-0.05, 0.000,
580 & -.132,-0.312,-0.116,-0.009,-0.007,-0.113,-0.0175,-0.006,0.000,
581 & -.132,-0.312,-0.116,-0.009,-0.007,-0.113,-0.0175,-0.006,0.000,
582 & -.021,-0.281,-0.018, 0.005,-.0036,-0.017,-0.0090, 0.021,0.000,
583 & 9*0.0,
584 & 0.008, 0.216, 0.012, 0.018, 0.013, 0.004, 0.0325, 0.016,1.000/
585
586 data rad_vdw/54*0.,
587 & 2*2.0,6*1.9,2.0,
588 & 2*1.55,6*1.9,1.5,
589 & 2*1.75,6*1.9,1.85,
590 & 9*1.4,
591 & 9*1.4,
592 & 9*1.4,
593 & 2*1.55,6*1.7,1.5,
594 & 2*1.55,6*1.7,1.5,
595 & 2*1.55,6*1.7,1.5,
596 & 2*2.0,6*1.8,1.85,
597 & 9*0.,
598 & 2*2.0,6*1.9,2.0/
599
600 end
601
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