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ctest dock wham ref value
[unres.git]
/
source
/
unres
/
src_MD-M
/
energy_p_new_barrier.F
diff --git
a/source/unres/src_MD-M/energy_p_new_barrier.F
b/source/unres/src_MD-M/energy_p_new_barrier.F
index
9414f1c
..
09d4fb1
100644
(file)
--- a/
source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/
source/unres/src_MD-M/energy_p_new_barrier.F
@@
-1467,9
+1467,11
@@
c write(iout,*) "PRZED ZWYKLE", evdwij
c write(iout,*) "PO ZWYKLE", evdwij
evdw=evdw+evdwij
c write(iout,*) "PO ZWYKLE", evdwij
evdw=evdw+evdwij
+c write(iout,*) "DISULFIDY:", i,j,evdwij
if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
& 'evdw',i,j,evdwij,' ss'
C triple bond artifac removal
if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
& 'evdw',i,j,evdwij,' ss'
C triple bond artifac removal
+C MODIFIED j+1 to j+2 TO AVOID EBERGY BARRIER FOR X-Cys-Cys-X situations
do k=j+1,iend(i,iint)
C search over all next residues
if (dyn_ss_mask(k)) then
do k=j+1,iend(i,iint)
C search over all next residues
if (dyn_ss_mask(k)) then
@@
-1479,6
+1481,7
@@
C write(iout,*) 'k=',k
c write(iout,*) "PRZED TRI", evdwij
evdwij_przed_tri=evdwij
call triple_ssbond_ene(i,j,k,evdwij)
c write(iout,*) "PRZED TRI", evdwij
evdwij_przed_tri=evdwij
call triple_ssbond_ene(i,j,k,evdwij)
+c write(iout,*) "TRISULFIDY:", i,j,k,evdwij
c if(evdwij_przed_tri.ne.evdwij) then
c write (iout,*) "TRI:", evdwij, evdwij_przed_tri
c endif
c if(evdwij_przed_tri.ne.evdwij) then
c write (iout,*) "TRI:", evdwij, evdwij_przed_tri
c endif