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introduction of different ftors for each site
[unres.git]
/
source
/
cluster
/
wham
/
src-M
/
readrtns.F
diff --git
a/source/cluster/wham/src-M/readrtns.F
b/source/cluster/wham/src-M/readrtns.F
index
06777ec
..
8624355
100644
(file)
--- a/
source/cluster/wham/src-M/readrtns.F
+++ b/
source/cluster/wham/src-M/readrtns.F
@@
-289,14
+289,16
@@
C this fragment reads diheadral constrains
read (inp,*) ndih_constr
if (ndih_constr.gt.0) then
read (inp,*) ndih_constr
if (ndih_constr.gt.0) then
- read (inp,*) ftors
- write (iout,*) 'FTORS',ftors
+C read (inp,*) ftors
+C write (iout,*) 'FTORS',ftors
C ftors is the force constant for torsional quartic constrains
C ftors is the force constant for torsional quartic constrains
- read (inp,*) (idih_constr(i),phi0(i),drange(i),i=1,ndih_constr)
+ read (inp,*) (idih_constr(i),phi0(i),drange(i),ftors(i),
+ & i=1,ndih_constr)
write (iout,*)
& 'There are',ndih_constr,' constraints on phi angles.'
do i=1,ndih_constr
write (iout,*)
& 'There are',ndih_constr,' constraints on phi angles.'
do i=1,ndih_constr
- write (iout,'(i5,2f8.3)') idih_constr(i),phi0(i),drange(i)
+ write (iout,'(i5,3f8.3)') idih_constr(i),phi0(i),drange(i),
+ & ftors(i)
enddo
do i=1,ndih_constr
phi0(i)=deg2rad*phi0(i)
enddo
do i=1,ndih_constr
phi0(i)=deg2rad*phi0(i)