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Zmiana 21 na ntyp1 w unres SRC_MD oraz SRC_MD-M
[unres.git]
/
source
/
unres
/
src_MD-M
/
int_to_cart.f
diff --git
a/source/unres/src_MD-M/int_to_cart.f
b/source/unres/src_MD-M/int_to_cart.f
index
55997f4
..
9208a80
100644
(file)
--- a/
source/unres/src_MD-M/int_to_cart.f
+++ b/
source/unres/src_MD-M/int_to_cart.f
@@
-106,7
+106,7
@@
c Settind dE/ddnres-1
enddo
c The side-chain vector derivatives
do i=2,nres-1
enddo
c The side-chain vector derivatives
do i=2,nres-1
- if(itype(i).ne.10 .and. itype(i).ne.21) then
+ if(itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
gxcart(j,i)=gxcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,3,i)
& +gloc(ialph(i,1)+nside,icg)*domega(j,3,i)
do j=1,3
gxcart(j,i)=gxcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,3,i)
& +gloc(ialph(i,1)+nside,icg)*domega(j,3,i)