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cluster wham test homo small memory single sco
[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
2418fd3
..
44e5cba
100644
(file)
--- a/
source/wham/src-M/energy_p_new.F
+++ b/
source/wham/src-M/energy_p_new.F
@@
-823,8
+823,8
@@
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,'(a6,2i5,0pf7.3,a3,2f10.3)')
- & 'evdw',i,j,evdwij,' ss',evdw,evdw_t
+C write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)')
+C & 'evdw',i,j,evdwij,' ss',evdw,evdw_t
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
@@
-835,8
+835,8
@@
C write(iout,*) 'k=',k
C call the energy function that removes the artifical triple disulfide
C bond the soubroutine is located in ssMD.F
evdw=evdw+evdwij
C call the energy function that removes the artifical triple disulfide
C bond the soubroutine is located in ssMD.F
evdw=evdw+evdwij
- write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)')
- & 'evdw',i,j,evdwij,'tss',evdw,evdw_t
+C write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)')
+C & 'evdw',i,j,evdwij,'tss',evdw,evdw_t
endif!dyn_ss_mask(k)
enddo! k
ELSE
endif!dyn_ss_mask(k)
enddo! k
ELSE