X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new_barrier.F;h=5ad53f159d28327a0847e8d78a4901f6669d09f6;hb=2d8589c6780864ca630066552da2ea6cf6558c66;hp=8dde67d4ab34f89b3265fc1cd761e5da8db0a5b4;hpb=6f75f7ab5d54f5b42ec39cf188cd1824fb83cae3;p=unres.git 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 8dde67d..5ad53f1 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -121,6 +121,11 @@ C C Calculate electrostatic (H-bonding) energy of the main chain. C 107 continue +cmc +cmc Sep-06: egb takes care of dynamic ss bonds too +cmc +c if (dyn_ss) call dyn_set_nss + c print *,"Processor",myrank," computed USCSC" #ifdef TIMING time01=MPI_Wtime() @@ -300,6 +305,7 @@ c Here are the energies showed per procesor if the are more processors c per molecule then we sum it up in sum_energy subroutine c print *," Processor",myrank," calls SUM_ENERGY" call sum_energy(energia,.true.) + if (dyn_ss) call dyn_set_nss c print *," Processor",myrank," left SUM_ENERGY" #ifdef TIMING time_sumene=time_sumene+MPI_Wtime()-time00 @@ -1412,6 +1418,7 @@ C include 'COMMON.IOUNITS' include 'COMMON.CALC' include 'COMMON.CONTROL' + include 'COMMON.SBRIDGE' logical lprn evdw=0.0D0 ccccc energy_dec=.false. @@ -1439,6 +1446,12 @@ C Calculate SC interaction energy. C 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 + call dyn_ssbond_ene(i,j,evdwij) + evdw=evdw+evdwij + if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)') + & 'evdw',i,j,evdwij,' ss' + ELSE ind=ind+1 itypj=iabs(itype(j)) if (itypj.eq.ntyp1) cycle @@ -1533,6 +1546,7 @@ C Calculate the radial part of the gradient gg(3)=zj*fac C Calculate angular part of the gradient. call sc_grad + ENDIF ! dyn_ss enddo ! j enddo ! iint enddo ! i @@ -4059,14 +4073,20 @@ C iii and jjj point to the residues for which the distance is assigned. iii=ii jjj=jj endif -cd write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj +c write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj, +c & dhpb(i),dhpb1(i),forcon(i) C 24/11/03 AL: SS bridges handled separately because of introducing a specific C distance and angle dependent SS bond potential. - if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and. +cmc if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then +C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds + if (.not.dyn_ss .and. i.le.nss) then +C 15/02/13 CC dynamic SSbond - additional check + if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and. & iabs(itype(jjj)).eq.1) then call ssbond_ene(iii,jjj,eij) ehpb=ehpb+2*eij cd write (iout,*) "eij",eij + endif else C Calculate the distance between the two points and its difference from the C target distance.