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corrections to numerical and sccor analytical gradient
[unres.git]
/
source
/
unres
/
src_MD
/
int_to_cart.f
diff --git
a/source/unres/src_MD/int_to_cart.f
b/source/unres/src_MD/int_to_cart.f
index
73e8384
..
2067629
100644
(file)
--- a/
source/unres/src_MD/int_to_cart.f
+++ b/
source/unres/src_MD/int_to_cart.f
@@
-127,7
+127,7
@@
c calculating dE/ddc1
18 continue
c do i=1,nres
c gloc(i,icg)=0.0D0
-c write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
+c write (iout,*) i,gloc_sc(1,i,icg)
c enddo
if (nres.lt.2) return
if ((nres.lt.3).and.(itype(1).eq.10)) return