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dubug dss part 3
[unres.git]
/
source
/
wham
/
src-M
/
energy_p_new.F
diff --git
a/source/wham/src-M/energy_p_new.F
b/source/wham/src-M/energy_p_new.F
index
7aa46cb
..
3be7b43
100644
(file)
--- a/
source/wham/src-M/energy_p_new.F
+++ b/
source/wham/src-M/energy_p_new.F
@@
-818,9
+818,9
@@
C
do j=istart(i,iint),iend(i,iint)
IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
call dyn_ssbond_ene(i,j,evdwij)
do j=istart(i,iint),iend(i,iint)
IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
call dyn_ssbond_ene(i,j,evdwij)
- evdw_t=evdw_t+evdwij
+ evdw=evdw+evdwij
write (iout,'(a6,2i5,0pf7.3,a3)')
write (iout,'(a6,2i5,0pf7.3,a3)')
- & 'evdw',i,j,evdwij,' ss'
+ & 'evdw',i,j,evdwij,' ss',evdw
C triple bond artifac removal
do k=j+1,iend(i,iint)
C search over all next residues
C triple bond artifac removal
do k=j+1,iend(i,iint)
C search over all next residues
@@
-830,9
+830,9
@@
C write(iout,*) 'k=',k
call triple_ssbond_ene(i,j,k,evdwij)
C call the energy function that removes the artifical triple disulfide
C bond the soubroutine is located in ssMD.F
call triple_ssbond_ene(i,j,k,evdwij)
C call the energy function that removes the artifical triple disulfide
C bond the soubroutine is located in ssMD.F
- evdw_t=evdw_t+evdwij
+ evdw=evdw+evdwij
write (iout,'(a6,2i5,0pf7.3,a3)')
write (iout,'(a6,2i5,0pf7.3,a3)')
- & 'evdw',i,j,evdwij,'tss'
+ & 'evdw',i,j,evdwij,'tss',evdw
endif!dyn_ss_mask(k)
enddo! k
ELSE
endif!dyn_ss_mask(k)
enddo! k
ELSE