jjj=jjj+1
chalen=int((nct-nnt+2)/symetr)
call int_from_cart1(.false.)
- do j=nnt+1,nct
+ do j=nnt+1,nct-1
mnum=molnum(j)
- if (mnum.eq.5) cycle
+ write (iout,*) "Check atom",j
+ if (mnum.ne.1) cycle
if (itype(j,mnum).eq.ntyp1_molec(mnum)) cycle
if (itype(j+1,molnum(j+1)).eq.ntyp1_molec(molnum(j+1))) cycle
do j=nnt,nct
mnum=molnum(j)
itj=itype(j,mnum)
- if (mnum.eq.5) cycle
+ if (mnum.ne.1) cycle
if (itype(j,1).ne.10 .and. (itype(j,mnum).ne.ntyp1_molec(mnum)) &
.and. (vbld(nres+j)-dsc(iabs(itj))) &
.gt.2.0d0) then
use control_data, only: titel,outpdb,outmol2,refstr,pdbref,&
iscode,symetr,punch_dist,print_dist,nstart,nend,&
caonly,iopt,efree,lprint_cart,lprint_int,rlamb_ele,&
- r_cut_ele
+ r_cut_ele,nclust,tor_mode,scelemode
! implicit none
! include 'DIMENSIONS'
! include 'sizesclu.dat'
call reada(controlcard,'BOXX',boxxsize,100.0d0)
call reada(controlcard,'BOXY',boxysize,100.0d0)
call reada(controlcard,'BOXZ',boxzsize,100.0d0)
+ call readi(controlcard,'NCLUST',nclust,5)
! ions=index(controlcard,"IONS").gt.0
+ call readi(controlcard,"SCELEMODE",scelemode,0)
+ print *,"SCELE",scelemode
+ call readi(controlcard,'TORMODE',tor_mode,0)
+!C if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
+ write(iout,*) "torsional and valence angle mode",tor_mode
call reada(controlcard,"R_CUT_ELE",r_cut_ele,15.0d0)
call reada(controlcard,"LAMBDA_ELE",rlamb_ele,0.3d0)
write(iout,*) "R_CUT_ELE=",r_cut_ele
call reada(weightcard,'WCATPROT',wcatprot,0.0d0)
call reada(weightcard,'TEMP0',temp0,300.0d0) !!! el
if (index(weightcard,'SOFT').gt.0) ipot=6
+ call reada(weightcard,'WVDWPP_NUCL',wvdwpp_nucl,0.0D0)
+ call reada(weightcard,'WELPP',welpp,0.0d0)
+ call reada(weightcard,'WVDWPSB',wvdwpsb,0.0d0)
+ call reada(weightcard,'WELPSB',welpsb,0.0D0)
+ call reada(weightcard,'WVDWSB',wvdwsb,0.0d0)
+ call reada(weightcard,'WELSB',welsb,0.0D0)
+ call reada(weightcard,'WBOND_NUCL',wbond_nucl,0.0D0)
+ call reada(weightcard,'WANG_NUCL',wang_nucl,0.0D0)
+ call reada(weightcard,'WSBLOC',wsbloc,0.0D0)
+ call reada(weightcard,'WTOR_NUCL',wtor_nucl,0.0D0)
+! print *,"KUR..",wtor_nucl
+ call reada(weightcard,'WTORD_NUCL',wtor_d_nucl,0.0D0)
+ call reada(weightcard,'WCORR_NUCL',wcorr_nucl,0.0D0)
+ call reada(weightcard,'WCORR3_NUC',wcorr3_nucl,0.0D0)
! 12/1/95 Added weight for the multi-body term WCORR
call reada(weightcard,'WCORRH',wcorr,1.0D0)
+ call reada(weightcard,'WSCBASE',wscbase,0.0D0)
+ call reada(weightcard,'WPEPBASE',wpepbase,1.0d0)
+ call reada(weightcard,'WSCPHO',wscpho,0.0d0)
+ call reada(weightcard,'WPEPPHO',wpeppho,0.0d0)
+
+
if (wcorr4.gt.0.0d0) wcorr=wcorr4
weights(1)=wsc
weights(2)=wscp
weights(18)=scal14
!el weights(19)=wsccor !!!!!!!!!!!!!!!!
weights(21)=wsccor
+ weights(26)=wvdwpp_nucl
+ weights(27)=welpp
+ weights(28)=wvdwpsb
+ weights(29)=welpsb
+ weights(30)=wvdwsb
+ weights(31)=welsb
+ weights(32)=wbond_nucl
+ weights(33)=wang_nucl
+ weights(34)=wsbloc
+ weights(35)=wtor_nucl
+ weights(36)=wtor_d_nucl
+ weights(37)=wcorr_nucl
+ weights(38)=wcorr3_nucl
+ weights(41)=wcatcat
+ weights(42)=wcatprot
+ weights(46)=wscbase
+ weights(47)=wscpho
+ weights(48)=wpeppho
+
+
write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,&
wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wturn3,&
wturn4,wturn6,wsccor
open (isidep1,file=sidepname,status="old")
call getenv('SCCORPAR',sccorname)
open (isccor,file=sccorname,status="old")
+ call getenv('BONDPAR_NUCL',bondname_nucl)
+ open (ibond_nucl,file=bondname_nucl,status='old')
call getenv('THETPAR_NUCL',thetname_nucl)
open (ithep_nucl,file=thetname_nucl,status='old')
call getenv('ROTPAR_NUCL',rotname_nucl)
!
call getenv('SCPPAR',scpname)
open (iscpp,file=scpname,status='old')
+ call getenv('SCPPAR_NUCL',scpname_nucl)
+ open (iscpp_nucl,file=scpname_nucl,status='old')
+
#endif
return
end subroutine openunits
projects / unres4.git / blobdiff