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Just few comments added to WHAM to clarify
[unres.git]
/
source
/
wham
/
src
/
molread_zs.F
diff --git
a/source/wham/src/molread_zs.F
b/source/wham/src/molread_zs.F
index
a7166b7
..
6e0727f
100644
(file)
--- a/
source/wham/src/molread_zs.F
+++ b/
source/wham/src/molread_zs.F
@@
-205,7
+205,10
@@
C bridging residues.
endif
endif
if (ns.gt.0.and.dyn_ss) then
endif
endif
if (ns.gt.0.and.dyn_ss) then
+C /06/28/2013 Adasko:ns is number of Cysteins bonded also called half of
+C the bond
do i=nss+1,nhpb
do i=nss+1,nhpb
+C /06/28/2013 Adasko: nss number of full SS bonds
ihpb(i-nss)=ihpb(i)
jhpb(i-nss)=jhpb(i)
forcon(i-nss)=forcon(i)
ihpb(i-nss)=ihpb(i)
jhpb(i-nss)=jhpb(i)
forcon(i-nss)=forcon(i)
@@
-216,6
+219,7
@@
C bridging residues.
call hpb_partition
do i=1,ns
dyn_ss_mask(iss(i))=.true.
call hpb_partition
do i=1,ns
dyn_ss_mask(iss(i))=.true.
+C /06/28/2013 Adasko: dyn_ss_mask which Cysteins can form disulfidebond
c write(iout,*) i,iss(i),dyn_ss_mask(iss(i)),"ATU"
enddo
endif
c write(iout,*) i,iss(i),dyn_ss_mask(iss(i)),"ATU"
enddo
endif