do i=1,nrep
iremd_m_total=iremd_m_total+remd_m(i)
enddo
- write (iout,*) 'Total number of replicas ',iremd_m_total
+ write (iout,*) 'Total number of replicas ',iremd_m_total
+ endif
endif
- endif
if(me.eq.king.or..not.out1file)
- & write (iout,'(/30(1h=),a,29(1h=)/)') " End of REMD run setup "
+ & write (iout,'(/30(1h=),a,29(1h=)/)') " End of REMD run setup "
return
end
c--------------------------------------------------------------------------
rest = index(controlcard,"REST").gt.0
tbf = index(controlcard,"TBF").gt.0
usampl = index(controlcard,"USAMPL").gt.0
+
mdpdb = index(controlcard,"MDPDB").gt.0
call reada(controlcard,"T_BATH",t_bath,300.0d0)
call reada(controlcard,"TAU_BATH",tau_bath,1.0d-1)
integer rescode
double precision x(maxvar)
character*256 pdbfile
- character*320 weightcard
+ character*400 weightcard
character*80 weightcard_t,ucase
dimension itype_pdb(maxres)
common /pizda/ itype_pdb
C Body
C
C Read weights of the subsequent energy terms.
- call card_concat(weightcard)
- call reada(weightcard,'WLONG',wlong,1.0D0)
- call reada(weightcard,'WSC',wsc,wlong)
- call reada(weightcard,'WSCP',wscp,wlong)
- call reada(weightcard,'WELEC',welec,1.0D0)
- call reada(weightcard,'WVDWPP',wvdwpp,welec)
- call reada(weightcard,'WEL_LOC',wel_loc,1.0D0)
- call reada(weightcard,'WCORR4',wcorr4,0.0D0)
- call reada(weightcard,'WCORR5',wcorr5,0.0D0)
- call reada(weightcard,'WCORR6',wcorr6,0.0D0)
- call reada(weightcard,'WTURN3',wturn3,1.0D0)
- call reada(weightcard,'WTURN4',wturn4,1.0D0)
- call reada(weightcard,'WTURN6',wturn6,1.0D0)
- call reada(weightcard,'WSCCOR',wsccor,1.0D0)
- call reada(weightcard,'WSTRAIN',wstrain,1.0D0)
- call reada(weightcard,'WBOND',wbond,1.0D0)
- call reada(weightcard,'WTOR',wtor,1.0D0)
- call reada(weightcard,'WTORD',wtor_d,1.0D0)
- call reada(weightcard,'WANG',wang,1.0D0)
- call reada(weightcard,'WSCLOC',wscloc,1.0D0)
- call reada(weightcard,'SCAL14',scal14,0.4D0)
- call reada(weightcard,'SCALSCP',scalscp,1.0d0)
- call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
- call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
- call reada(weightcard,'TEMP0',temp0,300.0d0)
- if (index(weightcard,'SOFT').gt.0) ipot=6
+ call card_concat(weightcard)
+ call reada(weightcard,'WLONG',wlong,1.0D0)
+ call reada(weightcard,'WSC',wsc,wlong)
+ call reada(weightcard,'WSCP',wscp,wlong)
+ call reada(weightcard,'WELEC',welec,1.0D0)
+ call reada(weightcard,'WVDWPP',wvdwpp,welec)
+ call reada(weightcard,'WEL_LOC',wel_loc,1.0D0)
+ call reada(weightcard,'WCORR4',wcorr4,0.0D0)
+ call reada(weightcard,'WCORR5',wcorr5,0.0D0)
+ call reada(weightcard,'WCORR6',wcorr6,0.0D0)
+ call reada(weightcard,'WTURN3',wturn3,1.0D0)
+ call reada(weightcard,'WTURN4',wturn4,1.0D0)
+ call reada(weightcard,'WTURN6',wturn6,1.0D0)
+ call reada(weightcard,'WSCCOR',wsccor,1.0D0)
+ call reada(weightcard,'WSTRAIN',wstrain,1.0D0)
+ call reada(weightcard,'WBOND',wbond,1.0D0)
+ call reada(weightcard,'WTOR',wtor,1.0D0)
+ call reada(weightcard,'WTORD',wtor_d,1.0D0)
+ call reada(weightcard,'WANG',wang,1.0D0)
+ call reada(weightcard,'WSCLOC',wscloc,1.0D0)
+ call reada(weightcard,'SCAL14',scal14,0.4D0)
+ call reada(weightcard,'SCALSCP',scalscp,1.0d0)
+ call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
+ call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
+ call reada(weightcard,'TEMP0',temp0,300.0d0)
+ if (index(weightcard,'SOFT').gt.0) ipot=6
C 12/1/95 Added weight for the multi-body term WCORR
- call reada(weightcard,'WCORRH',wcorr,1.0D0)
- if (wcorr4.gt.0.0d0) wcorr=wcorr4
- weights(1)=wsc
- weights(2)=wscp
- weights(3)=welec
- weights(4)=wcorr
- weights(5)=wcorr5
- weights(6)=wcorr6
- weights(7)=wel_loc
- weights(8)=wturn3
- weights(9)=wturn4
- weights(10)=wturn6
- weights(11)=wang
- weights(12)=wscloc
- weights(13)=wtor
- weights(14)=wtor_d
- weights(15)=wstrain
- weights(16)=wvdwpp
- weights(17)=wbond
- weights(18)=scal14
- weights(21)=wsccor
+ call reada(weightcard,'WCORRH',wcorr,1.0D0)
+ if (wcorr4.gt.0.0d0) wcorr=wcorr4
+ weights(1)=wsc
+ weights(2)=wscp
+ weights(3)=welec
+ weights(4)=wcorr
+ weights(5)=wcorr5
+ weights(6)=wcorr6
+ weights(7)=wel_loc
+ weights(8)=wturn3
+ weights(9)=wturn4
+ weights(10)=wturn6
+ weights(11)=wang
+ weights(12)=wscloc
+ weights(13)=wtor
+ weights(14)=wtor_d
+ weights(15)=wstrain
+ weights(16)=wvdwpp
+ weights(17)=wbond
+ weights(18)=scal14
+ weights(21)=wsccor
if(me.eq.king.or..not.out1file)
& write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,
& wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,
call reada(weightcard,"V2SS",v2ss,7.61d0)
call reada(weightcard,"V3SS",v3ss,13.7d0)
call reada(weightcard,"EBR",ebr,-5.50D0)
+ call reada(weightcard,"ATRISS",atriss,0.301D0)
+ call reada(weightcard,"BTRISS",btriss,0.021D0)
+ call reada(weightcard,"CTRISS",ctriss,1.001D0)
+ call reada(weightcard,"DTRISS",dtriss,1.001D0)
+ write (iout,*) "ATRISS=", atriss
+ write (iout,*) "BTRISS=", btriss
+ write (iout,*) "CTRISS=", ctriss
+ write (iout,*) "DTRISS=", dtriss
dyn_ss=(index(weightcard,'DYN_SS').gt.0)
do i=1,maxres
dyn_ss_mask(i)=.false.
33 write (iout,'(a)') 'Error opening PDB file.'
stop
34 continue
-c print *,'Begin reading pdb data'
+c write (iout,*) 'Begin reading pdb data'
+c call flush(iout)
call readpdb
-c print *,'Finished reading pdb data'
+c write (iout,*) 'Finished reading pdb data'
+c call flush(iout)
if(me.eq.king.or..not.out1file)
& write (iout,'(a,i3,a,i3)')'nsup=',nsup,
& ' nstart_sup=',nstart_sup
i2=jhpb(i)-nres
it1=itype(i1)
it2=itype(i2)
- if (me.eq.king.or..not.out1file)
- & write (iout,'(2a,i3,3a,i3,a,3f10.3)')
+ write (iout,'(2a,i3,3a,i3,a,3f10.3)')
& restyp(it1),'(',i1,') -- ',restyp(it2),'(',i2,')',dhpb(i),
& ebr,forcon(i)
enddo
include 'COMMON.SETUP'
C Read bridging residues.
read (inp,*) ns,(iss(i),i=1,ns)
-c print *,'ns=',ns
+ print *,'ns=',ns
if(me.eq.king.or..not.out1file)
& write (iout,*) 'ns=',ns,' iss:',(iss(i),i=1,ns)
C Check whether the specified bridging residues are cystines.
c write (iout,*) "j",j," k",k
ddjk=dist(j,k)
if (constr_dist.eq.1) then
- nhpb=nhpb+1
- ihpb(nhpb)=j
- jhpb(nhpb)=k
+ nhpb=nhpb+1
+ ihpb(nhpb)=j
+ jhpb(nhpb)=k
dhpb(nhpb)=ddjk
- forcon(nhpb)=wfrag_(i)
+ forcon(nhpb)=wfrag_(i)
else if (constr_dist.eq.2) then
if (ddjk.le.dist_cut) then
nhpb=nhpb+1
endif
enddo
do i=1,ndist_
- read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),forcon(nhpb+1)
+ if (constr_dist.eq.11) then
+ read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i),
+ & ibecarb(i),forcon(nhpb+1),fordepth(nhpb+1)
+ fordepth(nhpb+1)=fordepth(nhpb+1)/forcon(nhpb+1)
+ else
+ read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i),
+ & ibecarb(i),forcon(nhpb+1)
+ endif
if (forcon(nhpb+1).gt.0.0d0) then
nhpb=nhpb+1
- dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
+ if (ibecarb(i).gt.0) then
+ ihpb(i)=ihpb(i)+nres
+ jhpb(i)=jhpb(i)+nres
+ endif
+ if (dhpb(nhpb).eq.0.0d0)
+ & dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
+ endif
+C read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),forcon(nhpb+1)
+C if (forcon(nhpb+1).gt.0.0d0) then
+C nhpb=nhpb+1
+C dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
#ifdef MPI
if (.not.out1file .or. me.eq.king)
& write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
& nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
#endif
- endif
+
enddo
call flush(iout)
return
#endif
if (OKRandom) then
c r1 = prng_next(me)
- r1=ran_number(0.0D0,1.0D0)
+ r1=ran_number(0.0D0,1.0D0)
if(me.eq.king)
& write (iout,*) 'ran_num',r1
if (r1.lt.0.0d0) OKRandom=.false.
projects / unres.git / blobdiff