3 C Define constants and zero out tables.
5 implicit real*8 (a-h,o-z)
7 include 'DIMENSIONS.ZSCOPT'
11 include 'COMMON.IOUNITS'
12 include 'COMMON.CHAIN'
13 include 'COMMON.INTERACT'
15 include 'COMMON.LOCAL'
16 include 'COMMON.TORSION'
17 include 'COMMON.FFIELD'
18 include 'COMMON.SBRIDGE'
19 include 'COMMON.MINIM'
20 include 'COMMON.DERIV'
21 include "COMMON.WEIGHTS"
22 include "COMMON.NAMES"
23 include "COMMON.TIME1"
24 include "COMMON.TORCNSTR"
26 C The following is just to define auxiliary variables used in angle conversion
66 C Lipidic input file for parameters range 60-79
69 C Set default weights of the energy terms.
115 athet(j,i,ichir1,ichir2)=0.0D0
116 bthet(j,i,ichir1,ichir2)=0.0D0
136 gaussc(l,k,j,i)=0.0D0
149 v1(k,j,i,iblock)=0.0D0
150 v2(k,j,i,iblock)=0.0D0
160 v1c(1,l,i,j,k,iblock)=0.0D0
161 v1s(1,l,i,j,k,iblock)=0.0D0
162 v1c(2,l,i,j,k,iblock)=0.0D0
163 v1s(2,l,i,j,k,iblock)=0.0D0
167 v2c(m,l,i,j,k,iblock)=0.0D0
168 v2s(m,l,i,j,k,iblock)=0.0D0
179 C Initialize the bridge arrays
192 dyn_ss_mask(i)=.false.
196 dyn_ssbond_ij(i,j)=1.0d300
204 C Initialize variables used in minimization.
213 C Initialize the variables responsible for the mode of gradient storage.
219 if (print_order(i).eq.j) then
227 C Set timers and counters for the respective routines
246 nprint_ene=nprint_ene-1
250 c-------------------------------------------------------------------------
252 implicit real*8 (a-h,o-z)
254 include 'DIMENSIONS.ZSCOPT'
255 include 'COMMON.NAMES'
256 include 'COMMON.WEIGHTS'
257 include 'COMMON.FFIELD'
258 include 'COMMON.SHIELD'
260 &'DD','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS','DGL',
261 & 'DSG','DGN','DSN','DTH',
262 &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
263 &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
264 &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ',
267 &'z','z','z','z','z','p','k','r','h','d','e','n','q','s','t','g',
268 &'a','y','w','v','l','i','f','m','c','x',
269 &'C','M','F','I','L','V','W','Y','A','G','T',
270 &'S','Q','N','E','D','H','R','K','P','z','z','z','z','X'/
271 data potname /'LJ','LJK','BP','GB','GBV'/
273 & "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
274 & "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
275 & "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB","EVDWPP",
276 & "EVDW2_14","ESTR","ESCCOR","EDIHC","EVDW_T","ELIPTRAN",
277 & "EAFM","ETHETC","EMPTY"/
279 & "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
280 & "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
281 & "WHPB","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC",
282 & "WLIPTRAN","WAFM","WTHETC","WSHIELD"/
283 data ww0 /1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,
284 & 1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,1.0d0,
285 & 0.0d0,0.0,0.0d0,0.0d0,0.0d0,0.0d0/
287 data print_order /1,2,3,18,11,12,13,14,4,5,6,7,8,9,10,19,
288 & 16,15,17,20,21,24,22,23,1/
290 c---------------------------------------------------------------------------
291 subroutine init_int_table
292 implicit real*8 (a-h,o-z)
294 include 'DIMENSIONS.ZSCOPT'
299 include 'COMMON.INFO'
301 include 'COMMON.CHAIN'
302 include 'COMMON.INTERACT'
303 include 'COMMON.LOCAL'
304 include 'COMMON.SBRIDGE'
305 include 'COMMON.IOUNITS'
306 include "COMMON.TORCNSTR"
307 logical scheck,lprint
323 cd write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
324 cd & (ihpb(i),jhpb(i),i=1,nss)
329 if (ihpb(ii).eq.i+nres) then
336 cd write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
342 else if (jj.eq.nct) then
357 ind_scint=int_scint+nct-i
364 write (iout,'(a)') 'Interaction array:'
366 write (iout,'(i3,2(2x,2i3))')
367 & i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
378 write (iout,'(a)') 'Electrostatic interaction array:'
380 write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
385 C Partition the SC-p interaction array
389 if (i.lt.nnt+iscp) then
391 iscpstart(i,1)=i+iscp
393 elseif (i.gt.nct-iscp) then
401 iscpstart(i,2)=i+iscp
406 write (iout,'(a)') 'SC-p interaction array:'
407 do i=iatscp_s,iatscp_e
408 write (iout,'(i3,2(2x,2i3))')
409 & i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
412 C Partition local interactions
424 idihconstr_end=ndih_constr
426 ithetaconstr_end=ntheta_constr
431 c---------------------------------------------------------------------------
432 subroutine int_partition(int_index,lower_index,upper_index,atom,
433 & at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
434 implicit real*8 (a-h,o-z)
436 include 'COMMON.IOUNITS'
437 integer int_index,lower_index,upper_index,atom,at_start,at_end,
438 & first_atom,last_atom,int_gr,jat_start,jat_end
441 if (lprn) write (iout,*) 'int_index=',int_index
442 int_index_old=int_index
443 int_index=int_index+last_atom-first_atom+1
445 & write (iout,*) 'int_index=',int_index,
446 & ' int_index_old',int_index_old,
447 & ' lower_index=',lower_index,
448 & ' upper_index=',upper_index,
449 & ' atom=',atom,' first_atom=',first_atom,
450 & ' last_atom=',last_atom
451 if (int_index.ge.lower_index) then
453 if (at_start.eq.0) then
455 jat_start=first_atom-1+lower_index-int_index_old
459 if (lprn) write (iout,*) 'jat_start',jat_start
460 if (int_index.ge.upper_index) then
462 jat_end=first_atom-1+upper_index-int_index_old
467 if (lprn) write (iout,*) 'jat_end',jat_end
471 c------------------------------------------------------------------------------
472 subroutine hpb_partition
473 implicit real*8 (a-h,o-z)
475 include 'COMMON.SBRIDGE'
476 include 'COMMON.IOUNITS'
479 write (iout,*) 'HPB_PARTITION',
480 & ' nhpb',nhpb,' link_start=',link_start,
481 & ' link_end',link_end