bug fix for langevin dynamics

diff --git a/.gitignore b/.gitignore
index 035c785..fc74d7b 100644 (file)
--- a/.gitignore
+++ b/.gitignore
@@ -15,6 +15,7 @@ build2/
 build_prere/
 period_build/
 period_build2/
+build_*/
 
 # latex files in documentation 
 doc/*/*.aux

diff --git a/source/unres/src_MD-M-newcorr/stochfric.F b/source/unres/src_MD-M-newcorr/stochfric.F
index bc12f3e..13d02fb 100644 (file)
--- a/source/unres/src_MD-M-newcorr/stochfric.F
+++ b/source/unres/src_MD-M-newcorr/stochfric.F
@@ -39,7 +39,7 @@
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10) then
+        if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
           do j=1,3
             d_t_work(ind+j)=d_t(j,i+nres)
           enddo
@@ -68,7 +68,7 @@
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10) then
+        if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
           do j=1,3
             friction(j,i+nres)=fric_work(ind+j)
           enddo
@@ -234,7 +234,7 @@ c Compute the stochastic forces acting on virtual-bond vectors.
         stochforc(j,0)=ff(j)+force(j,nnt+nres)
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10) then
+        if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
           do j=1,3
             stochforc(j,i+nres)=force(j,i+nres)
           enddo
@@ -252,7 +252,7 @@ c Compute the stochastic forces acting on virtual-bond vectors.
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10) then
+        if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
           do j=1,3
             stochforcvec(ind+j)=stochforc(j,i+nres)
           enddo

diff --git a/source/unres/src_MD-M/stochfric.F b/source/unres/src_MD-M/stochfric.F
index bc12f3e..13d02fb 100644 (file)
--- a/source/unres/src_MD-M/stochfric.F
+++ b/source/unres/src_MD-M/stochfric.F
@@ -39,7 +39,7 @@
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10) then
+        if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
           do j=1,3
             d_t_work(ind+j)=d_t(j,i+nres)
           enddo
@@ -68,7 +68,7 @@
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10) then
+        if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
           do j=1,3
             friction(j,i+nres)=fric_work(ind+j)
           enddo
@@ -234,7 +234,7 @@ c Compute the stochastic forces acting on virtual-bond vectors.
         stochforc(j,0)=ff(j)+force(j,nnt+nres)
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10) then
+        if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
           do j=1,3
             stochforc(j,i+nres)=force(j,i+nres)
           enddo
@@ -252,7 +252,7 @@ c Compute the stochastic forces acting on virtual-bond vectors.
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10) then
+        if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
           do j=1,3
             stochforcvec(ind+j)=stochforc(j,i+nres)
           enddo