double precision echeck(-1:1),deps,ssx0,ljx0,xi,yi,zi
c-------END TESTING CODE
-
+ nssbond=0
i=resi
j=resj
ici=icys(i)
icj=icys(j)
if (ici.eq.0 .or. icj.eq.0) then
- write (*,'(a,i5,2a,a3,i5,5h and ,a3,i5)')
+ write (iout,'(a,i5,2a,a3,i5,5h and ,a3,i5)')
& "Attempt to create",
& " a disulfide link between non-cysteine residues ",restyp(i),i,
& restyp(j),j
& ((ljxm-ssxm+2.0d0)*icheck)/nicheck+jcheck*deps
c-------END TESTING CODE
+c write (iout,'(2(a,i5),4(a,f7.2))') "resi",resi," resj",resj,
+c & " ljxm",ljxm," ljxs",ljxs," ssxm",ssxm," rij",rij
if (rij.gt.ljxm) then
havebond=.false.
ljd=rij-ljXs
& -2.0D0*alf12*eps3der+sigder*sigsq_om12
else if (rij.lt.ssxm) then
havebond=.true.
+ nssbond=nssbond+1
+c write (iout,*) "ssMD: nssbond",nssbond
ssd=rij-ssXs
eij=ssA*ssd*ssd+ssB*ssd+ssC
eij=eij*sss
eom2= 2*akth*deltat2+pom1-om1*pom2
eom12=pom2
else
+c nssbond=nssbond+1
omega=v1ss+2.0d0*v2ss*cosphi+3.0d0*v3ss*cosphi*cosphi
d_ssxm(1)=0.5D0*akct/ssA
cgrad enddo
do l=1,3
- gvdwc(l,i)=gvdwc(l,i)-gg(l)+gg_lipi(k)
- gvdwc(l,j)=gvdwc(l,j)+gg(l)+gg_lipj(k)
+ gvdwc(l,i)=gvdwc(l,i)-gg(l)+gg_lipi(l)
+ gvdwc(l,j)=gvdwc(l,j)+gg(l)+gg_lipj(l)
enddo
return
include 'COMMON.SBRIDGE'
include 'COMMON.CHAIN'
include 'COMMON.IOUNITS'
-C include 'COMMON.SETUP'
#ifndef CLUST
#ifndef WHAM
C include 'COMMON.MD'
logical found
integer i_newnss(1024),displ(0:1024)
integer g_newihpb(maxdim_cont),g_newjhpb(maxdim_cont),g_newnss
+ nfgtasks=1
allnss=0
do i=1,ns-1