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dyn ss examples
[unres.git]
/
source
/
unres
/
src_MD
/
energy_p_new_barrier.F
diff --git
a/source/unres/src_MD/energy_p_new_barrier.F
b/source/unres/src_MD/energy_p_new_barrier.F
index
3001a22
..
98c5191
100644
(file)
--- a/
source/unres/src_MD/energy_p_new_barrier.F
+++ b/
source/unres/src_MD/energy_p_new_barrier.F
@@
-1589,6
+1589,7
@@
C
IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
call dyn_ssbond_ene(i,j,evdwij)
evdw=evdw+evdwij
IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
call dyn_ssbond_ene(i,j,evdwij)
evdw=evdw+evdwij
+ write(iout,*) 'dyn_ssbond_ene ',evdwij
ELSE
ind=ind+1
itypj=itype(j)
ELSE
ind=ind+1
itypj=itype(j)
@@
-4257,8
+4258,8
@@
C
include 'COMMON.IOUNITS'
dimension ggg(3)
ehpb=0.0D0
include 'COMMON.IOUNITS'
dimension ggg(3)
ehpb=0.0D0
- write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
- write(iout,*)'link_start=',link_start,' link_end=',link_end
+c write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
+c write(iout,*)'link_start=',link_start,' link_end=',link_end
if (link_end.eq.0) return
do i=link_start,link_end
C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
if (link_end.eq.0) return
do i=link_start,link_end
C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
@@
-4280,7
+4281,7
@@
C distance and angle dependent SS bond potential.
if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
call ssbond_ene(iii,jjj,eij)
ehpb=ehpb+2*eij
if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
call ssbond_ene(iii,jjj,eij)
ehpb=ehpb+2*eij
- write (iout,*) "eij",eij
+c write (iout,*) "eij",eij
else if (ii.gt.nres .and. jj.gt.nres) then
c Restraints from contact prediction
dd=dist(ii,jj)
else if (ii.gt.nres .and. jj.gt.nres) then
c Restraints from contact prediction
dd=dist(ii,jj)