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Optimization of the solution for the disulfide problem.
[unres.git]
/
source
/
wham
/
src-M
/
cxread.F
diff --git
a/source/wham/src-M/cxread.F
b/source/wham/src-M/cxread.F
index
e29fb24
..
c4cc7bb
100644
(file)
--- a/
source/wham/src-M/cxread.F
+++ b/
source/wham/src-M/cxread.F
@@
-64,8
+64,10
@@
c write (iout,*) "rpotE",rpotE," iret",iret
call xdrfint_(ixdrf, nss, iret)
do j=1,nss
if (dyn_ss) then
call xdrfint_(ixdrf, nss, iret)
do j=1,nss
if (dyn_ss) then
- call xdrfint(ixdrf, idssb(j)+nres, iret)
- call xdrfint(ixdrf, jdssb(j)+nres, iret)
+ call xdrfint(ixdrf, idssb(j), iret)
+ call xdrfint(ixdrf, jdssb(j), iret)
+ idssb(j)=idssb(j)-nres
+ jdssb(j)=jdssb(j)-nres
else
call xdrfint_(ixdrf, ihpb(j), iret)
call xdrfint_(ixdrf, jhpb(j), iret)
else
call xdrfint_(ixdrf, ihpb(j), iret)
call xdrfint_(ixdrf, jhpb(j), iret)
@@
-87,8
+89,8
@@
c write (iout,*) "rpotE",rpotE," iret",iret
call xdrfint(ixdrf, nss, iret)
do j=1,nss
if (dyn_ss) then
call xdrfint(ixdrf, nss, iret)
do j=1,nss
if (dyn_ss) then
- call xdrfint(ixdrf, idssb(j)+nres, iret)
- call xdrfint(ixdrf, jdssb(j)+nres, iret)
+ call xdrfint(ixdrf, idssb(j), iret)
+ call xdrfint(ixdrf, jdssb(j), iret)
else
call xdrfint(ixdrf, ihpb(j), iret)
call xdrfint(ixdrf, jhpb(j), iret)
else
call xdrfint(ixdrf, ihpb(j), iret)
call xdrfint(ixdrf, jhpb(j), iret)