Fixed bug in reading trisulfide potentials (atriss, btriss, ctriss, dtriss).

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 (file)
--- 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 (file)
--- 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.