#ifdef MPL
include 'COMMON.INFO'
#endif
- integer i
+ integer i,i1,i2,it1,it2
read (INP,'(a80)') titel
call card_concat(controlcard)
double precision x(maxvar)
integer itype_pdb(maxres)
logical seq_comp
- integer i,j
+ integer i,j,kkk,i1,i2,it1,it2
C
C Body
C
call reada(weightcard,'WTURN4',wturn4,1.0D0)
call reada(weightcard,'WTURN6',wturn6,1.0D0)
call reada(weightcard,'WSTRAIN',wstrain,1.0D0)
+ call reada(weightcard,'WSCCOR',wsccor,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,'CUTOFF',cutoff_corr,7.0d0)
call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
if (index(weightcard,'SOFT').gt.0) ipot=6
+ call reada(weightcard,"D0CM",d0cm,3.78d0)
+ call reada(weightcard,"AKCM",akcm,15.1d0)
+ call reada(weightcard,"AKTH",akth,11.0d0)
+ call reada(weightcard,"AKCT",akct,12.0d0)
+ call reada(weightcard,"V1SS",v1ss,-1.08d0)
+ 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.
+ enddo
+ do i=1,maxres-1
+ do j=i+1,maxres
+ dyn_ssbond_ij(i,j)=1.0d300
+ enddo
+ enddo
+ call reada(weightcard,"HT",Ht,0.0D0)
+ if (dyn_ss) then
+ ss_depth=ebr/wsc-0.25*eps(1,1)
+ Ht=Ht/wsc-0.25*eps(1,1)
+ akcm=akcm*wstrain/wsc
+ akth=akth*wstrain/wsc
+ akct=akct*wstrain/wsc
+ v1ss=v1ss*wstrain/wsc
+ v2ss=v2ss*wstrain/wsc
+ v3ss=v3ss*wstrain/wsc
+ else
+ ss_depth=ebr/wstrain-0.25*eps(1,1)*wsc/wstrain
+ endif
+ write (iout,'(/a)') "Disulfide bridge parameters:"
+ write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
+ write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
+ write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
+ write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
+ & ' v3ss:',v3ss
+
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(16)=wvdwpp
weights(17)=wbond
weights(18)=scal14
+ weights(19)=wsccor
write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,
& wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wturn3,
- & wturn4,wturn6
+ & wturn4,wturn6,wsccor
10 format (/'Energy-term weights (unscaled):'//
& 'WSCC= ',f10.6,' (SC-SC)'/
& 'WSCP= ',f10.6,' (SC-p)'/
& 'WCORR6= ',f10.6,' (multi-body 6th order)'/
& 'WTURN3= ',f10.6,' (turns, 3rd order)'/
& 'WTURN4= ',f10.6,' (turns, 4th order)'/
- & 'WTURN6= ',f10.6,' (turns, 6th order)')
+ & 'WTURN6= ',f10.6,' (turns, 6th order)'/
+ & 'WSCCOR= ',f10.6,' (SC-backbone torsinal correalations)')
+
if (wcorr4.gt.0.0d0) then
write (iout,'(/2a/)') 'Local-electrostatic type correlation ',
& 'between contact pairs of peptide groups'
do i=1,nres
#ifdef PROCOR
- if (itype(i).eq.21 .or. itype(i+1).eq.21) then
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then
#else
- if (itype(i).eq.21) then
+ if (itype(i).eq.ntyp1) then
#endif
itel(i)=0
#ifdef PROCOR
nnt=1
nct=nres
print *,'NNT=',NNT,' NCT=',NCT
- if (itype(1).eq.21) nnt=2
- if (itype(nres).eq.21) nct=nct-1
+ if (itype(1).eq.ntyp1) nnt=2
+ if (itype(nres).eq.ntyp1) nct=nct-1
if (nstart.lt.nnt) nstart=nnt
if (nend.gt.nct .or. nend.eq.0) nend=nct
write (iout,*) "nstart",nstart," nend",nend
nstart_sup=nnt
nstart_seq=nnt
nsup=nct-nnt+1
+ kkk=1
do i=1,2*nres
do j=1,3
- cref(j,i)=c(j,i)
+ cref(j,i,kkk)=c(j,i)
enddo
enddo
endif
call contact(.true.,ncont_ref,icont_ref)
endif
+ if (ns.gt.0) then
+C write (iout,'(/a,i3,a)')
+C & 'The chain contains',ns,' disulfide-bridging cysteines.'
+ write (iout,'(20i4)') (iss(i),i=1,ns)
+ if (dyn_ss) then
+ write(iout,*)"Running with dynamic disulfide-bond formation"
+ else
+ write (iout,'(/a/)') 'Pre-formed links are:'
+ do i=1,nss
+ i1=ihpb(i)-nres
+ i2=jhpb(i)-nres
+ it1=itype(i1)
+ it2=itype(i2)
+ write (iout,'(2a,i3,3a,i3,a,3f10.3)')
+ & restyp(it1),'(',i1,') -- ',restyp(it2),'(',i2,')',dhpb(i),
+ & ebr,forcon(i)
+ enddo
+ write (iout,'(a)')
+ endif
+ endif
+ if (ns.gt.0.and.dyn_ss) then
+ do i=nss+1,nhpb
+ ihpb(i-nss)=ihpb(i)
+ jhpb(i-nss)=jhpb(i)
+ forcon(i-nss)=forcon(i)
+ dhpb(i-nss)=dhpb(i)
+ enddo
+ nhpb=nhpb-nss
+ nss=0
+ call hpb_partition
+ do i=1,ns
+ dyn_ss_mask(iss(i))=.true.
+ enddo
+ endif
return
end
c-----------------------------------------------------------------------------
do i=1,ns
if (itype(iss(i)).ne.1) then
write (iout,'(2a,i3,a)')
- & 'Do you REALLY think that the residue ',restyp(iss(i)),i,
+ & 'Do you REALLY think that the residue ',
+ & restyp(itype(iss(i))),i,
& ' can form a disulfide bridge?!!!'
write (*,'(2a,i3,a)')
- & 'Do you REALLY think that the residue ',restyp(iss(i)),i,
+ & 'Do you REALLY think that the residue ',
+ & restyp(itype(iss(i))),i,
& ' can form a disulfide bridge?!!!'
#ifdef MPL
call mp_stopall(error_msg)
enddo
write (iout,'(a,i3,a)') 'Pair',i,' contains unknown cystine.'
20 continue
- dhpb(i)=dbr
- forcon(i)=fbr
+C dhpb(i)=dbr
+C forcon(i)=fbr
enddo
do i=1,nss
ihpb(i)=ihpb(i)+nres
projects / unres.git / blobdiff