source: init_energy.f@ bd2278d

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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 call setpar() ! Initialize force field parameters
59
60
61!----Initialize solvation part if necessary
62 write (*,*) 'init_energy: itysol = ',itysol
63 write(*,*) 'init_energy: esol_scaling = ',isolscl
64
65 its = iabs(itysol)
66
67 if (its.gt.0.and.its.le.mxtysol) then
68
69 ll=iendst(libdir)
70 tesfil = libdir(1:ll)//'tes.dat'
71 open(unit=20,file=tesfil,status='old',err=10)
72 call tessel()
73 close(20)
74
75 else
76
77 if (itysol.ne.0) then
78 write(*,'(a)') ' init_energy> undefined solvent type !'
79 stop
80 endif
81
82 endif
83
84! ___________________________ initialise COMMON 'con_r'
85 idloa=ichar('a')
86 idloz=ichar('z')
87 idupa=ichar('A')
88 idupz=ichar('Z')
89
90 return
91
92 10 write (*, '(a)') 'Cannot open the file with surface points'
93 stop
94
95 end
96
97! *********************
98 subroutine setpar
99
100! __________________________________________________________
101! PURPOSE: initialize parameter set for empirical potentials
102! depending on variable 'flex'
103!
104! CALLS: None
105! __________________________________________________________
106
107 include 'INCL.H'
108
109 dimension hbc(mxhbdo,mxhbac),hba(mxhbdo,mxhbac)
110 logical do(mxtyat),ac(mxtyat)
111
112
113 tesgrd = .false. ! numerical check of analytical gradients
114
115! ______________________________________ Lennard-Jones parameters
116 if (flex) then
117
118 plt=plt_f
119 slp=slp_f
120 cohb=cohb_f
121
122 do i=1,mxtyat
123 do j=1,i
124 cij(i,j)=c_f(i,j)
125 cij(j,i)=cij(i,j)
126 aij(i,j)=a_f(i,j)*1000
127 aij(j,i)=aij(i,j)
128 enddo
129 do j=1,mxtyat
130 a14(i,j)=aij(i,j)
131 enddo
132
133 do(i)=do_f(i)
134 ac(i)=ac_f(i)
135 enddo
136
137 do i=1,mxhbdo
138 do j=1,mxhbac
139 hbc(i,j)=chb_f(i,j)
140 hba(i,j)=ahb_f(i,j)
141 enddo
142 enddo
143
144 do i=1,mxtyto
145 e0to(i)=e0to_f(i)/2.
146 sgto(i)=sgto_f(i)
147 rnto(i)=rnto_f(i)
148 enddo
149
150 else ! ---------------------- Scheraga:
151
152 conv=conv/eps_s
153
154 do i=1,mxtyat
155 atpl(i)=atpl(i)/100
156 efel(i)=efel(i)/100
157 emin(i)=emin(i)/1000
158 rmin(i)=rmin(i)/100
159 enddo
160
161 do i=1,mxtyat
162 ri=rmin(i)
163 ai=atpl(i)
164 aei=sqrt(ai/efel(i))
165!c aic=ai/ehm !! ICM
166!c do j=i,mxtyat !! -"-
167 aic=ai*ehm !! comment for ICM:
168 cij(i,i)=aic*ai/(aei+aei) !! -"-
169 a=.5*cij(i,i)*ri**6
170 aij(i,i)=a !!
171 a14(i,i)=.5*a !!
172 do j=i+1,mxtyat !!
173 aj=atpl(j)
174! _______ Constant for 6-12 attractive term (Slater-Kirkwood formula)
175 c=aic*aj/(aei+sqrt(aj/efel(j)))
176 cij(i,j)=c
177 cij(j,i)=c
178! ____________________________ repulsive term (form. 3 & 6 of ref 2)
179 rij=.5*(ri+rmin(j))
180 a=.5*c*rij**6
181 aij(i,j)=a
182 aij(j,i)=a
183 a=.5*a
184 a14(i,j)=a
185 a14(j,i)=a
186 enddo
187 do(i)=do_s(i)
188 ac(i)=ac_s(i)
189 enddo
190
191! +++++++++++++++++++++++++++++++++
192 cij(1,1)=45.5d0
193 aij(1,1)=14090.0d0
194 cij(2,2)=45.5d0
195 aij(2,2)=14380.0d0
196 cij(3,3)=45.5d0
197 aij(3,3)=8420.0d0
198 cij(4,4)=45.5d0
199 aij(4,4)=8420.0d0
200 cij(5,5)=45.5d0
201 aij(5,5)=11680.0d0
202 cij(6,6)=45.5d0
203 aij(6,6)=14380.0d0
204 cij(7,7)=370.5d0
205 aij(7,7)=906100.0d0
206 cij(8,8)=766.6d0
207 aij(8,8)=1049000.0d0
208 cij(9,9)=509.5d0
209 aij(9,9)=653600.0d0
210 cij(10,10)=217.2d0
211 aij(10,10)=125600.0d0
212 cij(11,11)=369.0d0
213 aij(11,11)=170200.0d0
214 cij(12,12)=217.2d0
215 aij(12,12)=125600.0d0
216 cij(13,13)=401.3d0
217 aij(13,13)=375200.0d0
218 cij(14,14)=401.3d0
219 aij(14,14)=375200.0d0
220 cij(15,15)=401.3d0
221 aij(15,15)=375200.0d0
222 cij(16,16)=2274.4d0
223 aij(16,16)=5809000.0d0
224 cij(17,17)=45.5d0
225 aij(17,17)=5340.0d0
226 cij(18,18)=370.5d0
227 aij(18,18)=909000.0d0
228! +++++++++++++++++++++++++++++++++
229 do i=1,mxtyat
230 a14(i,i)=.5*aij(i,i)
231 enddo
232! +++++++++++++++++++++++++++++++++
233
234 do i=1,mxtyat
235! write( *, '(18f14.6)' ) ( a14(i,j), j = 1, mxtyat )
236 enddo
237
238 do i=1,mxhbdo
239 do j=1,mxhbac
240 hbc(i,j)=chb_s(i,j)
241 hba(i,j)=ahb_s(i,j)
242 enddo
243 enddo
244
245 do i=1,mxtyto
246 e0to(i)=e0to_s(i)/2.
247 sgto(i)=sgto_s(i)
248 rnto(i)=rnto_s(i)
249 enddo
250
251
252 endif
253! -------------------------------------------- Hydrogen Bond Parameters
254 do i=1,mxtyat
255 do j=1,mxtyat
256 ihbty(i,j)=0
257 chb(i,j)=0.
258 ahb(i,j)=0.
259 enddo
260 enddo
261
262 iac=0
263 ido=0
264 do i=1,mxtyat
265 if (do(i)) then
266 ido=ido+1
267 jac=0
268 do j=1,i-1
269 if (ac(j)) then
270 jac=jac+1
271 ihbty(i,j)=1
272 ihbty(j,i)=-1
273 chb(i,j)=hbc(ido,jac)
274 chb(j,i)=chb(i,j)
275 ahb(i,j)=hba(ido,jac)
276 ahb(j,i)=ahb(i,j)
277 endif
278 enddo
279 elseif (ac(i)) then
280 iac=iac+1
281 jdo=0
282 do j=1,i-1
283 if (do(j)) then
284 jdo=jdo+1
285 ihbty(i,j)=-1
286 ihbty(j,i)=1
287 chb(i,j)=hbc(jdo,iac)
288 chb(j,i)=chb(i,j)
289 ahb(i,j)=hba(jdo,iac)
290 ahb(j,i)=ahb(i,j)
291 endif
292 enddo
293 endif
294 enddo
295
296 do i=1,mxtyto ! eases calculation of torsional derivatives
297 esnto(i)=e0to(i)*sgto(i)*rnto(i)
298 enddo
299
300 return
301 end
302! **************
303 BLOCK DATA
304
305 include 'INCL.H'
306
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]
350
351 data conv/332.d0/ ! to convert electrost. energy into [kcal/mole]
352
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! ----------------------------------------------------------------------------
361
362 data eps_s/2.d0/ ! Distance-INdependent diel. constant
363! data eps_s/6.d0/ ! Distance-INdependent diel. constant
364 data plt/78.d0/, slp/0.3d0/ ! Parameters for Epsilon(R)
365
366 data ehm /362.55d0/ ! Angstrom**2/3 * kcal / mol ! from KONF90
367! 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
380 data atpl/42.,42.,42.,42.,42.,42.,93.,151.,115.,59.,84.,59.,
381! 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
385 data efel/85.,85.,85.,85.,85.,85.,520.,520.,520.,700.,700.,700.,
386! 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
390 data emin/37.,36.,61.,61.,44.,36.,38.,140.,99.,94.,200.,94.,
391! 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
395 data rmin/292.,293.,268.,268.,283.,293.,412.,374.,370.,324.,312.,
396! 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
400 data do_s/.false.,.false.,.true.,.true.,.true.,.false.,
401! 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
407 data ac_s/.false.,.false.,.false.,.false.,.false.,.false.,
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)
414 data chb_s/2624.,2624.,4610.,.0, ! given as:
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)
421 data ahb_s/ 5890., 5890.,11220.,.0,
422 & 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
429 data e0to_s /20.,0.,0.,2.7,.6,1.8,1.8,0.,0.,0.,0.,0.,2.,1.5,3.5
430! 16 17 18 19
431 & ,8.,18.,20.,15./
432 data sgto_s /-1.,0.,0., 1.,1., 1., 1.,0.,0.,0.,0.,0.,1., 1.,-1.
433 & ,-1.,-1.,-1.,-1./
434 data rnto_s / 2.,0.,0., 3.,3., 3., 3.,0.,0.,0.,0.,0.,3., 3., 2.
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! ------------------------------------------------------------------------------
442
443 data plt_f/78.d0/, slp_f/0.16d0/ ! Parameters for Epsilon(R)
444 data cohb_f/6.d0/ ! Cut-off distance betw. H- & acceptor atom for HB
445 data c_f/ ! ----------- Lennard-Jones C6-parameters (attraction)
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./
458 data a_f/ ! ---- Lennard-Jones A12-parameters (/1000,repulsion)
459 &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
474 data do_f/.false.,.false.,.true.,.true.,.true.,.true.,
475! 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
481 data ac_f/.false.,.false.,.false.,.false.,.false.,.false.,
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)
487 data chb_f/180.,180.,160. ,226.8, ! given as (ac_typ x do_typ)
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)
494 data ahb_f/ 6600., 6600., 6200., 12855.,
495 & 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
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
503! 16 17 18 19
504 & ,6.2, 8.,0.,20./
505 data sgto_f /-1.,1.,-1., 1.,1., 1., 1.,1.,1.,1.,-1.,1., 1.,1.,-1.
506 & ,-1.,-1.,0.,-1./
507 data rnto_f / 2.,3., 3., 3.,3., 6., 3.,3.,6.,6., 3.,6., 3.,3., 2.
508 & ,2., 2.,0.,2./
509
510 data (rsnmcd(i),i=1,nrsty)/ ! Names for all amino acid residue types
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 ' /
515
516 data (onltcd(i),i=1,nrsty)/ ! One-letter codes for amino acid types
517 & '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
567
568 data coef_sl/54*0.0,
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/
581
582 data rad_vdw/54*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/
595
596 end
597
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