source: init_energy.f

Last change on this file was 38d77eb, checked in by baerbaer <baerbaer@…>, 14 years ago

Redirected standard out to logString.

SMMP produced a lot of log messages. This became an issue when run in massively
parallel environments. I replaced all writes to standard out to a write to logString.
The next step is to pass this string to a function that writes the messages to a log
file according to their importance and the chosen log level.

git-svn-id: ​svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@34 26dc1dd8-5c4e-0410-9ffe-d298b4865968
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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 (logString, *) 'init_energy: itysol = ',itysol
69 write (logString, *) '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 (logString, '(a)')
85 & ' init_energy> undefined solvent type !'
86 stop
87 endif
88
89 endif
90
91! ___________________________ initialise COMMON 'con_r'
92 idloa=ichar('a')
93 idloz=ichar('z')
94 idupa=ichar('A')
95 idupz=ichar('Z')
96
97 return
98
99 10 write (logString, '(a)')
100 & 'Cannot open the file with surface points'
101 stop
102
103 end
104
105! *********************
106 subroutine setpar
107
108! __________________________________________________________
109! PURPOSE: initialize parameter set for empirical potentials
110! depending on variable 'flex'
111!
112! CALLS: None
113! __________________________________________________________
114
115 include 'INCL.H'
116
117 double precision hbc, hba, ri, ai, aei, aic, a, aj, c, rij
118
119 integer i, j, iac, ido, jac, jdo
120
121 dimension hbc(mxhbdo,mxhbac),hba(mxhbdo,mxhbac)
122 logical do(mxtyat),ac(mxtyat)
123
124
125 tesgrd = .false. ! numerical check of analytical gradients
126
127! ______________________________________ Lennard-Jones parameters
128 if (flex) then
129
130 plt=plt_f
131 slp=slp_f
132 cohb=cohb_f
133
134 do i=1,mxtyat
135 do j=1,i
136 cij(i,j)=c_f(i,j)
137 cij(j,i)=cij(i,j)
138 aij(i,j)=a_f(i,j)*1000
139 aij(j,i)=aij(i,j)
140 enddo
141 do j=1,mxtyat
142 a14(i,j)=aij(i,j)
143 enddo
144
145 do(i)=do_f(i)
146 ac(i)=ac_f(i)
147 enddo
148
149 do i=1,mxhbdo
150 do j=1,mxhbac
151 hbc(i,j)=chb_f(i,j)
152 hba(i,j)=ahb_f(i,j)
153 enddo
154 enddo
155
156 do i=1,mxtyto
157 e0to(i)=e0to_f(i)/2.
158 sgto(i)=sgto_f(i)
159 rnto(i)=rnto_f(i)
160 enddo
161
162 else ! ---------------------- Scheraga:
163
164 conv=conv/eps_s
165
166 do i=1,mxtyat
167 atpl(i)=atpl(i)/100
168 efel(i)=efel(i)/100
169 emin(i)=emin(i)/1000
170 rmin(i)=rmin(i)/100
171 enddo
172
173 do i=1,mxtyat
174 ri=rmin(i)
175 ai=atpl(i)
176 aei=sqrt(ai/efel(i))
177!c aic=ai/ehm !! ICM
178!c do j=i,mxtyat !! -"-
179 aic=ai*ehm !! comment for ICM:
180 cij(i,i)=aic*ai/(aei+aei) !! -"-
181 a=.5*cij(i,i)*ri**6
182 aij(i,i)=a !!
183 a14(i,i)=.5*a !!
184 do j=i+1,mxtyat !!
185 aj=atpl(j)
186! _______ Constant for 6-12 attractive term (Slater-Kirkwood formula)
187 c=aic*aj/(aei+sqrt(aj/efel(j)))
188 cij(i,j)=c
189 cij(j,i)=c
190! ____________________________ repulsive term (form. 3 & 6 of ref 2)
191 rij=.5*(ri+rmin(j))
192 a=.5*c*rij**6
193 aij(i,j)=a
194 aij(j,i)=a
195 a=.5*a
196 a14(i,j)=a
197 a14(j,i)=a
198 enddo
199 do(i)=do_s(i)
200 ac(i)=ac_s(i)
201 enddo
202
203! +++++++++++++++++++++++++++++++++
204 cij(1,1)=45.5d0
205 aij(1,1)=14090.0d0
206 cij(2,2)=45.5d0
207 aij(2,2)=14380.0d0
208 cij(3,3)=45.5d0
209 aij(3,3)=8420.0d0
210 cij(4,4)=45.5d0
211 aij(4,4)=8420.0d0
212 cij(5,5)=45.5d0
213 aij(5,5)=11680.0d0
214 cij(6,6)=45.5d0
215 aij(6,6)=14380.0d0
216 cij(7,7)=370.5d0
217 aij(7,7)=906100.0d0
218 cij(8,8)=766.6d0
219 aij(8,8)=1049000.0d0
220 cij(9,9)=509.5d0
221 aij(9,9)=653600.0d0
222 cij(10,10)=217.2d0
223 aij(10,10)=125600.0d0
224 cij(11,11)=369.0d0
225 aij(11,11)=170200.0d0
226 cij(12,12)=217.2d0
227 aij(12,12)=125600.0d0
228 cij(13,13)=401.3d0
229 aij(13,13)=375200.0d0
230 cij(14,14)=401.3d0
231 aij(14,14)=375200.0d0
232 cij(15,15)=401.3d0
233 aij(15,15)=375200.0d0
234 cij(16,16)=2274.4d0
235 aij(16,16)=5809000.0d0
236 cij(17,17)=45.5d0
237 aij(17,17)=5340.0d0
238 cij(18,18)=370.5d0
239 aij(18,18)=909000.0d0
240! +++++++++++++++++++++++++++++++++
241 do i=1,mxtyat
242 a14(i,i)=.5*aij(i,i)
243 enddo
244! +++++++++++++++++++++++++++++++++
245
246 do i=1,mxtyat
247! write( *, '(18f14.6)' ) ( a14(i,j), j = 1, mxtyat )
248 enddo
249
250 do i=1,mxhbdo
251 do j=1,mxhbac
252 hbc(i,j)=chb_s(i,j)
253 hba(i,j)=ahb_s(i,j)
254 enddo
255 enddo
256
257 do i=1,mxtyto
258 e0to(i)=e0to_s(i)/2.
259 sgto(i)=sgto_s(i)
260 rnto(i)=rnto_s(i)
261 enddo
262
263
264 endif
265! -------------------------------------------- Hydrogen Bond Parameters
266 do i=1,mxtyat
267 do j=1,mxtyat
268 ihbty(i,j)=0
269 chb(i,j)=0.
270 ahb(i,j)=0.
271 enddo
272 enddo
273
274 iac=0
275 ido=0
276 do i=1,mxtyat
277 if (do(i)) then
278 ido=ido+1
279 jac=0
280 do j=1,i-1
281 if (ac(j)) then
282 jac=jac+1
283 ihbty(i,j)=1
284 ihbty(j,i)=-1
285 chb(i,j)=hbc(ido,jac)
286 chb(j,i)=chb(i,j)
287 ahb(i,j)=hba(ido,jac)
288 ahb(j,i)=ahb(i,j)
289 endif
290 enddo
291 elseif (ac(i)) then
292 iac=iac+1
293 jdo=0
294 do j=1,i-1
295 if (do(j)) then
296 jdo=jdo+1
297 ihbty(i,j)=-1
298 ihbty(j,i)=1
299 chb(i,j)=hbc(jdo,iac)
300 chb(j,i)=chb(i,j)
301 ahb(i,j)=hba(jdo,iac)
302 ahb(j,i)=ahb(i,j)
303 endif
304 enddo
305 endif
306 enddo
307
308 do i=1,mxtyto ! eases calculation of torsional derivatives
309 esnto(i)=e0to(i)*sgto(i)*rnto(i)
310 enddo
311
312 return
313 end
314! **************
315 BLOCK DATA
316
317 include 'INCL.H'
318
319 integer i
320
321! Atom types ------------------------------------------------------------
322! Original types -Scheraga: -Flex:
323! H 1 - with aliphatic carbon 1 12
324! 2 - with aromatic carbon 3 13
325! 3 - with non-sp3 types of nitrogen 2 1
326! 4 - with sp3-hybr. nitrogen 2 2
327! 5 - with oxygen 4 1
328! 6 - with sulfur 3(was 5)1
329! C 7 - sp3-hybr. carbon 6,9 3
330! 8 - sp2-carbon (carbonyl,carboxyl,carboxylate) 7,11 4
331! 9 - aromatic carbon 8,10 4
332! O 10 - hydroxyl, ester oxygen (inc. water) 18,19 8
333! 11 - carbonyl oxygen 17 9
334! 12 - carboxylate oxygen 18,19 10
335! N 13 - aliph. nitrogen with 0/1 hydrogen & charged N 13-15 6
336! 14 - nitrogen with two hydrogens 13-15 5
337! 15 - all other nitrogens (+ sp2-hybrid. in heteroc.) 13-15 7
338! S 16 - any sulfur 20,21 18,19
339! H 17 - H-delta of Pro, Hyp of ECEPP/3 dataset 5(new) -
340! C 18 - C-delta of Pro, Hyp of ECEPP/3 dataset 12(new) -
341
342! Classes for torsional potential ---------------------------------------
343!
344! 1 : 'Omega' = C'(pept.)-N(pept.) [Cpept-Npept]
345! 2 : 'Phi' = N(pept.)-C(sp3) [C4-Npept]
346! 3 : 'Psi' = C(sp3)-C'(pept.) [C4-Cpept]
347! 4 : 'Chi1' = C(sp3)-C(sp3) [C4-C4]
348! 5 : C(sp3)-OH (Hydroxyl) [C4-OH]
349! 6 : C(sp3)-NH2 [C4-NH2]
350! 7 : C(sp3)-NH3+ [C4-NH3+]
351! 8 : C(sp3)-NH-(guanidyl) [C4-NHX]
352! 9 : C(sp3)-COOH(carboxyl) [C4-COO]
353! 10 : C(sp3)-COO-(carboxylate) [C4-COO]
354! 11 : C(sp3)-CO(sp2 of amide) [C4-Cpept]
355! 12 : C(sp3)-C(aromatic ring) [C4-C3]
356! 13 : C(sp3)-S [C4-SC4]
357! 14 : C(sp3)-SH [C4-SH]
358! 15 : C(aromatic ring)-OH [C3-OH]
359! ________________________________________________ "rigid" torsions:
360! 16 : C(carboxyl)-OH [C3-OH]
361! 17 : -NH-C(sp2 of guanidyl) [C3-NHX]
362! 18 : -C(sp3)-NH2 (guanidyl) [not in Flex]
363! 19 : -C(sp3)-NH2 (amide) [Cpept-Npept]
364
365 data conv/332.d0/ ! to convert electrost. energy into [kcal/mole]
366
367! ------------------------- ECEPP/3 potential --------------------------------
368! 1) Momany F.A McGuire R.F Burgess A.W Scheraga H.A J Phys Chem v79 2361-2381
369! 1975
370! 2) Nemethy G Pottle M.S Scheraga H.A, J Phys Chem v87 1883-1887 1983
371! 3) Sippl M.J Nemethy G Scheraga H.A J Phys Chem v88 6231-6233 1984
372! 4) Nemethy G Gibson K.D Palmer K.A Yoon C.N Paterlini G Zagari A Rumsey S
373! Scheraga H.A J Phys Chem v96 6472-6484 1992
374! ----------------------------------------------------------------------------
375
376 data eps_s/2.d0/ ! Distance-INdependent diel. constant
377! data eps_s/6.d0/ ! Distance-INdependent diel. constant
378 data plt/78.d0/, slp/0.3d0/ ! Parameters for Epsilon(R)
379
380 data ehm /362.55d0/ ! Angstrom**2/3 * kcal / mol ! from KONF90
381! data ehm /362.09561409d0/ ! Angstrom**2/3 * kcal / mol
382! From:
383! 1.5
384! * elementary charge = 4.80325 *e+2 Angstrom**3/2 * g**1/2 * s**(-1)
385! * Planck's constant/2*Pi = 1.0545887 *e-34 Joule * s
386! * Avogadro's number = 6.022045 *e+23 mol**(-1)
387! / sqrt (mass of electron) = sqrt (9.109534 *e-28 g )
388! / thermal equivalent = 4.1868 *e+3 Joule * kcal**(-1)
389! data ehm /362.36d0/ ! calculated using Tab II in ref. 2
390! data 1/ehm /2.757670d-3/ ! 3*sqrt(m)/(2*e*h) taken from ICM
391
392! ---------------------- atomic polarizabilties (*100,[Angstrom**3])
393! 1 2 3 4 5 6 7 8 9 10 11 12
394 data atpl/42.,42.,42.,42.,42.,42.,93.,151.,115.,59.,84.,59.,
395! 13 14 15 16 17 18
396 & 93.,93.,93.,220.,42.,93./
397! ---------------------- effective numbers of electrons (*100,ref. 2)
398! 1 2 3 4 5 6 7 8 9 10 11 12
399 data efel/85.,85.,85.,85.,85.,85.,520.,520.,520.,700.,700.,700.,
400! 13 14 15 16 17 18
401 & 610.,610.,610.,1480.,85.,520./
402! ------------------------- min. pairwise 6-12 energy (*1000,[kcal/mol])
403! 1 2 3 4 5 6 7 8 9 10 11 12
404 data emin/37.,36.,61.,61.,44.,36.,38.,140.,99.,94.,200.,94.,
405! 13 14 15 16 17 18
406 & 107.,107.,107.,223.,99.,38./
407! ---------------------------- opt. pairwise distance (*100,[Angstrom])
408! 1 2 3 4 5 6 7 8 9 10 11
409 data rmin/292.,293.,268.,268.,283.,293.,412.,374.,370.,324.,312.,
410! 12 13 14 15 16 17 18
411 & 324.,351.,351.,351.,415.,248.,412./
412! ---------------------------------------------- Hydrogen-bond donors
413! 1 2 3 4 5 6
414 data do_s/.false.,.false.,.true.,.true.,.true.,.false.,
415! 7 8 9 10 11 12
416 & .false.,.false.,.false.,.false.,.false.,.false.,
417! 13 14 15 16 17 18
418 & .false.,.false.,.false.,.false.,.false.,.false./
419! -------------------------------------------- Hydrogen-bond acceptors
420! 1 2 3 4 5 6
421 data ac_s/.false.,.false.,.false.,.false.,.false.,.false.,
422! 7 8 9 10 11 12
423 & .false.,.false.,.false.,.true.,.true.,.true.,
424! 13 14 15 16 17 18
425 & .true.,.true.,.true.,.false.,.false.,.false./
426! & .false.,.true.,.true.,.false.,.false.,.false./ !! ICM
427! --------------------------------- HB-parameters (/1000,attraction)
428 data chb_s/2624.,2624.,4610.,.0, ! given as:
429 & 4014.,4014.,5783.,.0, ! (ac_typ x do_typ)
430 & 2624.,2624.,4610.,.0, ! to be used:
431 & 8244.,8244.,8244.,.0, ! (DO_typ x AC_typ)
432 & 8244.,8244.,8244.,.0, ! i.e.:
433 & 8244.,8244.,8244.,.0/ ! ( 3-5 x 10-15 )
434! --------------------------------- HB-parameters (/1000,repulsion)
435 data ahb_s/ 5890., 5890.,11220.,.0,
436 & 12040.,12040.,16583.,.0, ! 13344 -> 16583 = Ref. 3
437 & 5890., 5890.,11220.,.0,
438 & 32897.,32897.,32897.,.0,
439 & 32897.,32897.,32897.,.0,
440 & 32897.,32897.,32897.,.0/
441
442! 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
443 data e0to_s /20.,0.,0.,2.7,.6,1.8,1.8,0.,0.,0.,0.,0.,2.,1.5,3.5
444! 16 17 18 19
445 & ,8.,18.,20.,15./
446 data sgto_s /-1.,0.,0., 1.,1., 1., 1.,0.,0.,0.,0.,0.,1., 1.,-1.
447 & ,-1.,-1.,-1.,-1./
448 data rnto_s / 2.,0.,0., 3.,3., 3., 3.,0.,0.,0.,0.,0.,3., 3., 2.
449 & ,2., 2., 2., 2./
450
451! ---------------------------- Flex potential ----------------------------------
452! Lavery R Sklenar H Zakrzewska K Pullman B J Biomol Struct Dyn v3 989-1014 1986
453! VdW-parameters from: Zhurkin V.B Poltiev V.I Florent'ev V.L Molekulyarnaya
454! Biologiya v14 116 1980
455! ------------------------------------------------------------------------------
456
457 data plt_f/78.d0/, slp_f/0.16d0/ ! Parameters for Epsilon(R)
458 data cohb_f/6.d0/ ! Cut-off distance betw. H- & acceptor atom for HB
459 data c_f/ ! ----------- Lennard-Jones C6-parameters (attraction)
460 &40.,40.,40.,40.,40.,40.,100.,126.,126.,86.,121.,105.,126.,105.,
461 &146.,213.1,3*0.,40.,40.,40.,40.,40.,100.,126.,126.,86.,121.,105.,
462 &126.,105.,146.,213.1,4*0.,40.,40.,40.,40.,100.,126.,126.,86.,121.,
463 &105.,126.,105.,146.,213.1,5*0.,40.,40.,40.,100.,126.,126.,86.,121.
464 &,105.,126.,105.,146.,213.1,6*0.,40.,40.,100.,126.,126.,86.,121.,
465 &105.,126.,105.,146.,213.1,7*0.,40.,100.,126.,126.,86.,121.,105.,
466 &126.,105.,146.,213.1,8*0.,250.,316.,316.,217.,305.,264.,316.,264.,
467 &367.,489.,9*0.,400.,400.,274.,385.,334.,400.,334.,464.,537.4,10*0.
468 &,400.,274.,385.,334.,400.,334.,464.,537.4,11*0.,200.,283.,245.,
469 &278.,233.,330.,424.,12*0.,400.,347.,391.,327.,465.,583.,13*0.,300.
470 &,339.,284.,403.,530.,14*0.,400.,334.,467.,556.5,15*0.,280.,391.,
471 &484.,16*0.,550.,673.4,17*0.,246.,38*0./
472 data a_f/ ! ---- Lennard-Jones A12-parameters (/1000,repulsion)
473 &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,
474 &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,
475 &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,
476 &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,
477 &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,
478 &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,
479 &81.6,31.3,42.2,36.6,71.4,62.,78.3,189.3,8*0.,512.,601.,601.,256.,
480 &349.,302.,538.,464.,598.,1196.,9*0.,704.,704.,298.,406.,351.,630.,
481 &544.,699.,1203.5,10*0.,704.,298.,406.,351.,630.,544.,699.,1203.5,
482 &11*0.,129.,176.,153.,269.,233.,303.,561.8,12*0.,240.,208.,366.,
483 &317.,413.,772.5,13*0.,180.,317.,274.,358.,702.3,14*0.,565.,488.,
484 &629.,1105.8,15*0.,421.,544.,976.8,16*0.,705.,1259.5,17*0.,503.3,
485 &38*0./
486! ---------------------------------------------- Hydrogen-bond donors
487! 1 2 3 4 5 6
488 data do_f/.false.,.false.,.true.,.true.,.true.,.true.,
489! 7 8 9 10 11 12
490 & .false.,.false.,.false.,.false.,.false.,.false.,
491! 13 14 15 16 17 18
492 & .false.,.false.,.false.,.false.,.false.,.false./
493! -------------------------------------------- Hydrogen-bond acceptors
494! 1 2 3 4 5 6
495 data ac_f/.false.,.false.,.false.,.false.,.false.,.false.,
496! 7 8 9 10 11 12
497 & .false.,.false.,.false.,.true.,.true.,.true.,
498! 13 14 15 16 17 18
499 & .false.,.false.,.true.,.true.,.false.,.false./
500! --------------------------------- HB-parameters (/1000,attraction)
501 data chb_f/180.,180.,160. ,226.8, ! given as (ac_typ x do_typ)
502 & 175.,175.,150. ,305.8, ! to be used as:
503 & 100.,100., 85. , 85. , ! (Do_typ x Ac_typ)
504 & 165.,165.,150. ,305.8, ! i.e.:
505 & 720.,720.,643.1,845.6, ! ( 3-6 x 10-12,15,16 )
506 & 0., 0., 0. , 0. /
507! --------------------------------- HB-parameters (/1000,repulsion)
508 data ahb_f/ 6600., 6600., 6200., 12855.,
509 & 6400., 6400., 7100., 29216.,
510 & 2400., 2400., 2400., 2000.,
511 & 6200., 6200., 7100., 29216.,
512 & 185000.,185000.,172301.,308235.,
513 & 0., 0., 0., 0./
514
515! 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
516 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
517! 16 17 18 19
518 & ,6.2, 8.,0.,20./
519 data sgto_f /-1.,1.,-1., 1.,1., 1., 1.,1.,1.,1.,-1.,1., 1.,1.,-1.
520 & ,-1.,-1.,0.,-1./
521 data rnto_f / 2.,3., 3., 3.,3., 6., 3.,3.,6.,6., 3.,6., 3.,3., 2.
522 & ,2., 2.,0.,2./
523
524 data (rsnmcd(i),i=1,nrsty)/ ! Names for all amino acid residue types
525 & 'ala ','arg ','arg+','asn ','asp ','asp-','cys ','cyss','gln ',
526 & 'glu ','glu-','gly ','his ','hise','hisd','his+','hyp ','hypu',
527 & 'ile ','leu ','lys ','lys+','met ','phe ','cpro','pro ','cpru',
528 & 'prou','pron','pro+','ser ','thr ','trp ','tyr ','val ' /
529
530 data (onltcd(i),i=1,nrsty)/ ! One-letter codes for amino acid types
531 & 'A', 'R', 'R', 'N', 'D', 'D', 'C', 'C', 'Q',
532 & 'E', 'E', 'G', 'H', 'H', 'H', 'H', 'P', 'P',
533 & 'I', 'L', 'K', 'K', 'M', 'F', 'P', 'P', 'P',
534 & 'P', 'P', 'P', 'S', 'T', 'W', 'Y', 'V' /
535
536! The vdW radii (in Angstr.) for the atomic groups and
537! coefficients for their solvation free energy (kcal/molxA**2)
538
539! Method:
540
541! itysol=1 : OONS --> T.Ooi, et al,
542! Proc. Natl. Acad. Sci. USA 8 (1987) 3086-3090.
543! itysol=2 : JRF --> J.Vila, et al,
544! PROTEINS: Struct Funct Genet 10(1991) 199-218.
545! itysol=3 : WE92 --> L.Wesson, D.Eisenberg,
546! Protein Science 1 (1992) 227-235.
547! itysol=4 : SCH1 --> D.Eisenberg, et al,
548! Chem Scrip 29A (1989) 217-221.
549! itysol=5 : SCH2 --> A.H.Juffer, et al,
550! Proteine Science 4 (1995) 2499-2509.
551! itysol=6 : SCH3 --> L.Wesson, D.Eisenberg,
552! Protein Science 1 (1992) 227-235.
553! itysol=7 : SCH4 --> C.A. Schiffer, et al,
554! Mol. Simul. 10(1993) 121-149.
555! itysol=8 : EM86 --> D.Eisenberg, A.D. Mclachlan,
556! Nature 319 (1986) 199-203.
557! itysol=9 : BM --> B. Freyberg, et al,
558! J. Mol. Biol. 233 (1993) 275-292.
559
560! ATOM
561! TYPE OONS JRF WE92 SCH1 SCH2 SCH3 SCH4 EM86 BM
562
563! 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000
564! 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000
565! 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000
566! 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000
567! 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000
568! 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000
569! 7 0.0080 0.2160 0.0120 0.0180 0.0130 0.0040 0.0325 0.016 1.000
570! 8 0.4270 -0.7320 0.0120 0.0180 0.0130 0.0040 0.0325 0.016 1.000
571! 9 -0.0080 -0.6780 0.0120 0.0180 0.0130 0.0040 0.0325 0.016 1.000
572!10 -0.1720 -0.9100 -0.1160 -0.0090 -0.0070 -0.1130 -0.0175 -0.006 0.000
573!11 -0.0380 -0.2620 -0.1750 -0.0090 -0.0070 -0.1660 -0.2800 -0.006 0.000
574!12 -0.0380 -0.9100 -0.1750 -0.0370 -0.1120 -0.1660 -0.2800 -0.024 0.000
575!13 -0.1320 -0.3120 -0.1860 -0.0380 -0.0870 -0.1690 -0.2175 -0.05 0.000
576!14 -0.1320 -0.3120 -0.1160 -0.0090 -0.0070 -0.1130 -0.0175 -0.006 0.000
577!15 -0.1320 -0.3120 -0.1160 -0.0090 -0.0070 -0.1130 -0.0175 -0.006 0.000
578!16 -0.0210 -0.2810 -0.0180 0.0050 -0.0036 -0.0170 -0.0090 0.021 0.000
579!17 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000
580!18 0.0080 0.2160 0.0120 0.0180 0.0130 0.0040 0.0325 0.016 1.000
581
582 data coef_sl/54*0.0,
583 & 0.008, 0.216, 0.012, 0.018, 0.013, 0.004, 0.0325, 0.016,1.000,
584 & 0.427,-0.732, 0.012, 0.018, 0.013, 0.004, 0.0325, 0.016,1.000,
585 & -.008,-0.678, 0.012, 0.018, 0.013, 0.004, 0.0325, 0.016,1.000,
586 & -.172,-0.910,-0.116,-0.009,-0.007,-0.113,-0.0175,-0.006,0.000,
587 & -.038,-0.262,-0.116,-0.009,-0.007,-0.113,-0.0175,-0.006,0.000,
588 & -.038,-0.910,-0.175,-0.037,-0.112,-0.166,-0.2800,-0.024,0.000,
589 & -.132,-0.312,-0.186,-0.038,-0.087,-0.169,-0.2175,-0.05, 0.000,
590 & -.132,-0.312,-0.116,-0.009,-0.007,-0.113,-0.0175,-0.006,0.000,
591 & -.132,-0.312,-0.116,-0.009,-0.007,-0.113,-0.0175,-0.006,0.000,
592 & -.021,-0.281,-0.018, 0.005,-.0036,-0.017,-0.0090, 0.021,0.000,
593 & 9*0.0,
594 & 0.008, 0.216, 0.012, 0.018, 0.013, 0.004, 0.0325, 0.016,1.000/
595
596 data rad_vdw/54*0.,
597 & 2*2.0,6*1.9,2.0,
598 & 2*1.55,6*1.9,1.5,
599 & 2*1.75,6*1.9,1.85,
600 & 9*1.4,
601 & 9*1.4,
602 & 9*1.4,
603 & 2*1.55,6*1.7,1.5,
604 & 2*1.55,6*1.7,1.5,
605 & 2*1.55,6*1.7,1.5,
606 & 2*2.0,6*1.8,1.85,
607 & 9*0.,
608 & 2*2.0,6*1.9,2.0/
609
610 end
611
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