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max_template=25
[unres.git]
/
source
/
wham
/
src
/
parmread.F
diff --git
a/source/wham/src/parmread.F
b/source/wham/src/parmread.F
index
36730f5
..
abb33a0
100644
(file)
--- a/
source/wham/src/parmread.F
+++ b/
source/wham/src/parmread.F
@@
-99,6
+99,12
@@
c
wstrain=ww(15)
wbond=ww(18)
wsccor=ww(19)
wstrain=ww(15)
wbond=ww(18)
wsccor=ww(19)
+ wdfa_dist=ww(23)
+ wdfa_tor=ww(24)
+ wdfa_nei=ww(25)
+ wdfa_beta=ww(26)
+ write (iout,*) "wdfa_dist",wdfa_dist," wdfa_tor",wdfa_tor,
+ & " wdfa_nei",wdfa_nei," wdfa_beta",wdfa_beta
endif
cc write(iout,*) "KURWA", wstrain,akcm,akth,wsc,dyn_ss
endif
cc write(iout,*) "KURWA", wstrain,akcm,akth,wsc,dyn_ss
@@
-641,6
+647,7
@@
cc maxinter is maximum interaction sites
if (lprint) then
write (iout,'(/a/)') 'Torsional constants:'
if (lprint) then
write (iout,'(/a/)') 'Torsional constants:'
+ do l=1,maxinter
do i=1,nsccortyp
do j=1,nsccortyp
write (iout,*) 'ityp',i,' jtyp',j
do i=1,nsccortyp
do j=1,nsccortyp
write (iout,*) 'ityp',i,' jtyp',j
@@
-655,6
+662,7
@@
cc maxinter is maximum interaction sites
enddo
enddo
enddo
enddo
enddo
enddo
+ enddo
endif
C
endif
C
@@
-892,7
+900,7
@@
c augm(i,j)=0.5D0**(2*expon)*aa(i,j)
enddo
enddo
C
enddo
enddo
C
-C Define the SC-p interaction constants
+C Define the SC-p interaction constants and SS bond potentials
C
if (dyn_ss) then
ss_depth=ebr/wsc-0.25*eps(1,1)
C
if (dyn_ss) then
ss_depth=ebr/wsc-0.25*eps(1,1)