include 'COMMON.CONTROL'
include 'COMMON.SBRIDGE'
logical lprn
+
+c write(iout,*) "Jestem w egb(evdw)"
+
evdw=0.0D0
ccccc energy_dec=.false.
c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
do iint=1,nint_gr(i)
do j=istart(i,iint),iend(i,iint)
IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
+
+c write(iout,*) "PRZED ZWYKLE", evdwij
call dyn_ssbond_ene(i,j,evdwij)
+c write(iout,*) "PO ZWYKLE", evdwij
+
evdw=evdw+evdwij
if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
& 'evdw',i,j,evdwij,' ss'
if (dyn_ss_mask(k)) then
C check if they are cysteins
C write(iout,*) 'k=',k
+
+c write(iout,*) "PRZED TRI", evdwij
+ evdwij_przed_tri=evdwij
call triple_ssbond_ene(i,j,k,evdwij)
+c if(evdwij_przed_tri.ne.evdwij) then
+c write (iout,*) "TRI:", evdwij, evdwij_przed_tri
+c endif
+
+c write(iout,*) "PO TRI", evdwij
C call the energy function that removes the artifical triple disulfide
C bond the soubroutine is located in ssMD.F
evdw=evdw+evdwij
integer rescode
double precision x(maxvar)
character*256 pdbfile
- character*320 weightcard
+ character*400 weightcard
character*80 weightcard_t,ucase
dimension itype_pdb(maxres)
common /pizda/ itype_pdb
call reada(weightcard,"V2SS",v2ss,7.61d0)
call reada(weightcard,"V3SS",v3ss,13.7d0)
call reada(weightcard,"EBR",ebr,-5.50D0)
- call reada(weightcard,"DTRISS",dtriss,1.0D0)
- call reada(weightcard,"ATRISS",atriss,0.3D0)
- call reada(weightcard,"BTRISS",btriss,0.02D0)
- call reada(weightcard,"CTRISS",ctriss,1.0D0)
+ call reada(weightcard,"ATRISS",atriss,0.301D0)
+ call reada(weightcard,"BTRISS",btriss,0.021D0)
+ call reada(weightcard,"CTRISS",ctriss,1.001D0)
+ call reada(weightcard,"DTRISS",dtriss,1.001D0)
+ write (iout,*) "ATRISS=", atriss
+ write (iout,*) "BTRISS=", btriss
+ write (iout,*) "CTRISS=", ctriss
+ write (iout,*) "DTRISS=", dtriss
dyn_ss=(index(weightcard,'DYN_SS').gt.0)
do i=1,maxres
dyn_ss_mask(i)=.false.