X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-HCD-5D%2FssMD.F;fp=source%2Fwham%2Fsrc-HCD-5D%2FssMD.F;h=d9b9df709934ca4c9971d1a91a1d50b5a4b4dd44;hb=d02292725c202ff9c2749beac934bf1630f9017e;hp=4ce1b3d50d870c2f88810800cc60210f132ed724;hpb=6260e60062f93c75d71ad18219a28f1ab5611dec;p=unres.git

diff --git a/source/wham/src-HCD-5D/ssMD.F b/source/wham/src-HCD-5D/ssMD.F
index 4ce1b3d..d9b9df7 100644
--- a/source/wham/src-HCD-5D/ssMD.F
+++ b/source/wham/src-HCD-5D/ssMD.F
@@ -144,13 +144,13 @@ c-------TESTING CODE
       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
@@ -276,6 +276,8 @@ c     Stop and plot energy and derivative as a function of distance
      &       ((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
@@ -298,6 +300,8 @@ c-------END TESTING CODE
      &       -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        
@@ -309,6 +313,7 @@ c-------END TESTING CODE
         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
@@ -497,8 +502,8 @@ cgrad        enddo
 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
@@ -556,7 +561,6 @@ c     Includes
       include 'COMMON.SBRIDGE'
       include 'COMMON.CHAIN'
       include 'COMMON.IOUNITS'
-C      include 'COMMON.SETUP'
 #ifndef CLUST
 #ifndef WHAM
 C      include 'COMMON.MD'
@@ -572,6 +576,7 @@ c     Local variables
       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