From b913c8425e6d7f8ed27a8d1eda35daae04f7ae70 Mon Sep 17 00:00:00 2001 From: Pawel Krupa Date: Fri, 22 May 2015 14:33:20 +0200 Subject: [PATCH] Fixed bug in reading trisulfide potentials (atriss, btriss, ctriss, dtriss). --- source/unres/src_MD-M/energy_p_new_barrier.F | 15 +++++++++++++++ source/unres/src_MD-M/readrtns_CSA.F | 14 +++++++++----- 2 files changed, 24 insertions(+), 5 deletions(-) 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 b5bfc9e..b88ee57 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -1420,6 +1420,9 @@ C 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 @@ -1447,7 +1450,11 @@ 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 + +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' @@ -1457,7 +1464,15 @@ C search over all next residues 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 diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F index 6984aeb..3987a4d 100644 --- a/source/unres/src_MD-M/readrtns_CSA.F +++ b/source/unres/src_MD-M/readrtns_CSA.F @@ -539,7 +539,7 @@ C 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 @@ -680,10 +680,14 @@ C 12/1/95 Added weight for the multi-body term WCORR 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. -- 1.7.9.5