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Working gradient for PBC
[unres.git]
/
source
/
unres
/
src_MD-M
/
intcartderiv.F
diff --git
a/source/unres/src_MD-M/intcartderiv.F
b/source/unres/src_MD-M/intcartderiv.F
index
12d7dee
..
f78cadd
100644
(file)
--- a/
source/unres/src_MD-M/intcartderiv.F
+++ b/
source/unres/src_MD-M/intcartderiv.F
@@
-48,10
+48,12
@@
c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
do j=1,3
dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/
& vbld(i-1)
do j=1,3
dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/
& vbld(i-1)
- if (itype(i-1).ne.ntyp1) dtheta(j,1,i)=-dcostheta(j,1,i)/sint
+c if (itype(i-1).ne.ntyp1)
+ dtheta(j,1,i)=-dcostheta(j,1,i)/sint
dcostheta(j,2,i)=-(dc_norm(j,i-2)+cost*dc_norm(j,i-1))/
& vbld(i)
dcostheta(j,2,i)=-(dc_norm(j,i-2)+cost*dc_norm(j,i-1))/
& vbld(i)
- if (itype(i-1).ne.ntyp1) dtheta(j,2,i)=-dcostheta(j,2,i)/sint
+c if (itype(i-1).ne.ntyp1)
+ dtheta(j,2,i)=-dcostheta(j,2,i)/sint
enddo
enddo
#if defined(MPI) && defined(PARINTDER)
enddo
enddo
#if defined(MPI) && defined(PARINTDER)