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Merge branch 'master' into multichain
[unres.git]
/
source
/
unres
/
src_MD-M
/
stochfric.F
diff --git
a/source/unres/src_MD-M/stochfric.F
b/source/unres/src_MD-M/stochfric.F
index
bc12f3e
..
10531b4
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
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
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
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
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
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
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
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
do j=1,3
stochforcvec(ind+j)=stochforc(j,i+nres)
enddo
@@
-365,7
+365,7
@@
c Load the friction coefficients corresponding to peptide groups
c Load the friction coefficients corresponding to side chains
m=nct-nnt
ind=0
c Load the friction coefficients corresponding to side chains
m=nct-nnt
ind=0
- gamsc(ntyp1)=1.0d0
+C gamsc(ntyp1)=1.0d0
do i=nnt,nct
ind=ind+1
ii = ind+m
do i=nnt,nct
ind=ind+1
ii = ind+m