double precision ssA,ssB,ssC,ssXs
double precision ssxm,ljxm,ssm,ljm
double precision d_ssxm(1:3),d_ljxm(1:3),d_ssm(1:3),d_ljm(1:3)
+ eij=0.0
if (dtriss.eq.0) return
i=resi
j=resj
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
c call intout
- write (iout,*) "The Cartesian geometry is:"
- write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
- write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
+C write (iout,*) "The Cartesian geometry is:"
+C write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
+C write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
call pdbout(indstart(me1)+iii,
& 1.0d0/(1.987D-3*beta_h(ib,ipar)),
&energia(0),eini,0.0d0,0.0d0)
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 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