correcation in ion param and dyn_ss

diff --git a/PARAM/ions_fin.parm b/PARAM/ions_fin.parm
index 55a7019..391be3f 100644 (file)
--- a/PARAM/ions_fin.parm
+++ b/PARAM/ions_fin.parm
@@ -4,138 +4,138 @@
 39 39 1
 40 40 2
 35.5 35.5 -1
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+3.14618E+00 3.67241E+00 -9.47444E-01 0.00000E+00 9.99570E-01 0.00000E+00 2.17219E+00 6.30413E+00 5.64374E-01 5.32126E+00 4.52050E+00 0.00000E+00 7.93814E-02 0.00000E+00 1 0 0 0 0 3.46574E-02 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 7.82464E-02 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 4.27600E-03
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+3.67631E-01 4.12095E+00 5.84591E-02 0.00000E+00 -9.90651E-01 0.00000E+00 4.87437E+00 7.68798E+00 6.11929E-02 5.26558E+00 3.19534E+00 0.00000E+00 6.89919E-01 0.00000E+00 1 0 0 0 0 3.46574E-02 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 5.55281E-02 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.81250E+00
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+4.54227E-01 4.51141E+00 5.32552E-01 0.00000E+00 9.49357E-01 0.00000E+00 2.30317E+00 6.17323E+00 2.44515E+00 5.33173E+00 1.51285E+00 0.00000E+00 9.74214E-02 0.00000E+00 1 0 0 0 0 0.00000E+00 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 7.37751E-02 -2.73966E+00 4.20118E-02 1.33040E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 1.47149E+00 0.00000E+00
+4.54227E-01 4.51141E+00 5.32552E-01 0.00000E+00 9.49357E-01 0.00000E+00 2.30317E+00 6.17323E+00 2.44515E+00 5.33173E+00 1.51285E+00 0.00000E+00 9.74214E-02 0.00000E+00 1 0 0 0 0 0.00000E+00 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 7.37751E-02 -2.73966E+00 4.20118E-02 1.33040E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 1.47149E+00 0.00000E+00

diff --git a/source/cluster/io_clust.F90 b/source/cluster/io_clust.F90
index 6caef1c..ed4ccc3 100644 (file)
--- a/source/cluster/io_clust.F90
+++ b/source/cluster/io_clust.F90
@@ -559,7 +559,9 @@
       allocate(nss_all(maxstr_proc)) !(maxstr_proc)
       allocate(ihpb_all(maxss,maxstr_proc),jhpb_all(maxss,maxstr_proc))!(maxss,maxstr_proc)
       allocate(iscore(maxconf)) !(maxconf)
-
+      nss_all=0
+      ihpb_all=0
+      jhpb_all=0
 
 #ifdef CHUJ
       ICON=1
@@ -741,8 +743,8 @@
 !            call flush(iout)
             if (iret.eq.0) goto 101
             call xdrfint(ixdrf, nss, iret)
-!            write (iout,*) "iret",iret
-!            write (iout,*) "nss",nss
+            write (iout,*) "iret",iret
+!            write (iout,*) "nss",nss,i,"TUTU"
             call flush(iout)
             if (iret.eq.0) goto 101
             do k=1,nss
@@ -750,10 +752,13 @@
               if (iret.eq.0) goto 101
               call xdrfint(ixdrf, jhpb(k), iret)
               if (iret.eq.0) goto 101
+!            write(iout,*), ihpb(k),jhpb(k),"TUTU"
             enddo
             call xdrffloat(ixdrf,reini,iret)
             if (iret.eq.0) goto 101
+!            write(iout,*) "TUTU", reini
             call xdrffloat(ixdrf,refree,iret)
+!            write(iout,*) "TUTU", refree
             if (iret.eq.0) goto 101
             call xdrffloat(ixdrf,rmsdev,iret)
             if (iret.eq.0) goto 101
@@ -889,7 +894,7 @@
       call int_from_cart1(.false.)
       do j=nnt+1,nct-1
         mnum=molnum(j)
-        write (iout,*) "Check atom",j
+!        write (iout,*) "Check atom",j
         if (mnum.ne.1) cycle
         if (itype(j,mnum).eq.ntyp1_molec(mnum)) cycle
         if (itype(j+1,molnum(j+1)).eq.ntyp1_molec(molnum(j+1))) cycle
@@ -1134,6 +1139,8 @@
 !------------------------------------------------------------------------------
       subroutine daread_ccoords(istart_conf,iend_conf)
 
+      use energy_data, only: dyn_ss
+
 !      implicit none
 !      include "DIMENSIONS"
 !      include "sizesclu.dat"
@@ -1172,10 +1179,17 @@
         write (iout,*) "Reading binary file, record",iii," ii",ii
         call flush(iout)
 #endif
+        if (dyn_ss) then
+        read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres), &
+         ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),&
+         entfac(ii),rmstb(ii)
+        else
         read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),&
-          ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),&
-          nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss),&
-          entfac(ii),rmstb(ii)
+         ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),&
+         nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss),&
+         entfac(ii),rmstb(ii)
+        endif
+
 #ifdef DEBUG
         write (iout,*) ii,iii,ij,entfac(ii)
         write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres)
@@ -1195,6 +1209,8 @@
 !      implicit none
 !      include "DIMENSIONS"
 !      include "sizesclu.dat"
+      use energy_data, only: dyn_ss
+
 #ifdef MPI
       use MPI_data
       include "mpif.h"
@@ -1231,10 +1247,17 @@
         write (iout,*) "Writing binary file, record",iii," ii",ii
         call flush(iout)
 #endif
+       if (dyn_ss) then
         write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),&
-          ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),&
-          nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss_all(ij)),&
-          entfac(ii),rmstb(ii)
+         ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),&
+         entfac(ii),rmstb(ii)
+        else
+        write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres), &
+         ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),&
+         nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss_all(ij)),&
+         entfac(ii),rmstb(ii)
+       endif
+
 #ifdef DEBUG
         write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres)
         write (iout,'(8f10.4)') ((allcart(j,i,ij),j=1,3),i=nnt+nres,&
@@ -1323,7 +1346,7 @@
       call readi(controlcard,'TORMODE',tor_mode,0)
 !C      if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
         write(iout,*) "torsional and valence angle mode",tor_mode
-      call reada(controlcard,"R_CUT_ELE",r_cut_ele,15.0d0)
+      call reada(controlcard,"R_CUT_ELE",r_cut_ele,25.0d0)
       call reada(controlcard,"LAMBDA_ELE",rlamb_ele,0.3d0)
       write(iout,*) "R_CUT_ELE=",r_cut_ele
       call readi(controlcard,'NEND',nend,0)
@@ -1390,6 +1413,7 @@
       character(len=800) :: weightcard
 !      integer rescode
       real(kind=8) :: x(6*nres) !(maxvar)
+      real(kind=8) :: ssscale
       integer  :: itype_pdb(nres) !(maxres)
 !      logical seq_comp
       integer :: i,j,kkk,mnum
@@ -1470,6 +1494,34 @@
       call reada(weightcard,'WSCPHO',wscpho,0.0d0)
       call reada(weightcard,'WPEPPHO',wpeppho,0.0d0)
 
+      call reada(weightcard,"D0CM",d0cm,3.78d0)
+      call reada(weightcard,"AKCM",akcm,15.1d0)
+      call reada(weightcard,"AKTH",akth,11.0d0)
+      call reada(weightcard,"AKCT",akct,12.0d0)
+      call reada(weightcard,"V1SS",v1ss,-1.08d0)
+      call reada(weightcard,"V2SS",v2ss,7.61d0)
+      call reada(weightcard,"V3SS",v3ss,13.7d0)
+      call reada(weightcard,"EBR",ebr,-5.50D0)
+      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)
+      call reada(weightcard,"SSSCALE",ssscale,1.0D0)
+      dyn_ss=(index(weightcard,'DYN_SS').gt.0)
+
+      call reada(weightcard,"HT",Ht,0.0D0)
+      if (dyn_ss) then
+       ss_depth=(ebr/wsc-0.25*eps(1,1))*ssscale
+        Ht=(Ht/wsc-0.25*eps(1,1))*ssscale
+        akcm=akcm/wsc*ssscale
+        akth=akth/wsc*ssscale
+        akct=akct/wsc*ssscale
+        v1ss=v1ss/wsc*ssscale
+        v2ss=v2ss/wsc*ssscale
+        v3ss=v3ss/wsc*ssscale
+      else
+        ss_depth=ebr/wstrain-0.25*eps(1,1)*wsc/wstrain
+      endif
 
       if (wcorr4.gt.0.0d0) wcorr=wcorr4
       weights(1)=wsc
@@ -1672,6 +1724,23 @@ write(iout,*)"po ini_int_tab"
 write(iout,*)"przed setup var"
       call setup_var
 write(iout,*)"po setup var"
+      if (ns.gt.0.and.dyn_ss) then
+          do i=nss+1,nhpb
+            ihpb(i-nss)=ihpb(i)
+            jhpb(i-nss)=jhpb(i)
+            forcon(i-nss)=forcon(i)
+            dhpb(i-nss)=dhpb(i)
+          enddo
+          nhpb=nhpb-nss
+          nss=0
+          link_start=1
+          link_end=nhpb
+!          call hpb_partition
+          do i=1,ns
+            dyn_ss_mask(iss(i))=.true.
+          enddo
+      endif
+
       write (iout,*) "molread: REFSTR",refstr
       if (refstr) then
         if (.not.pdbref) then
@@ -1821,6 +1890,7 @@ write(iout,*)"po setup var"
       subroutine pdboutC(etot,rmsd,tytul)
 
       use energy_data, only: ihpb,jhpb,itype,molnum
+      use energy, only:boxshift,to_box
 !      implicit real*8 (a-h,o-z)
 !      include 'DIMENSIONS'
 !      include 'COMMON.CONTROL'
@@ -1834,22 +1904,30 @@ write(iout,*)"po setup var"
       character(len=50) :: tytul
       character(len=1) :: chainid(10)=(/'A','B','C','D','E','F',&
                                                'G','H','I','J'/)
-      integer :: ica(nres)
+      integer :: ica(nres),k,iti1
       real(kind=8) :: etot,rmsd
       integer :: iatom,ichain,ires,i,j,iti,mnum,mnum1,boxxxshift(3)
-      real(kind=8) :: boxxxx(3)
+      real(kind=8) :: boxxxx(3),cbeg(3),Rdist(3)
       write (ipdb,'(3a,1pe15.5,a,0pf7.2)') 'REMARK ',tytul(:20),&
         ' ENERGY ',etot,' RMS ',rmsd
       iatom=0
       ichain=1
       ires=0
-      boxxxshift(1)=int(c(1,nnt)/boxxsize)
+!      boxxxshift(1)=int(c(1,nnt)/boxxsize)
 !      if (c(1,nnt).lt.0) boxxxshift(1)=boxxxshift(1)-1
-      boxxxshift(2)=int(c(2,nnt)/boxzsize)
+!      boxxxshift(2)=int(c(2,nnt)/boxzsize)
 !      if (c(2,nnt).lt.0) boxxxshift(2)=boxxxshift(2)-1
-      boxxxshift(3)=int(c(3,nnt)/boxzsize)
+!      boxxxshift(3)=int(c(3,nnt)/boxzsize)
 !      if (c(3,nnt).lt.0) boxxxshift(3)=boxxxshift(3)-1
-
+!      do i=1,3
+!        if (boxxxshift(i).gt.2) boxxxshift(i)=2
+!        if (boxxxshift(i).lt.-2) boxxxshift(i)=-2
+!
+!      enddo
+      do j=1,3
+      cbeg(j)=c(j,nnt)
+      enddo
+      call to_box(cbeg(1),cbeg(2),cbeg(3))
       boxxxx(1)=boxxsize
       boxxxx(2)=boxysize
       boxxxx(3)=boxzsize
@@ -1857,25 +1935,37 @@ write(iout,*)"po setup var"
       do i=nnt,nct
         mnum=molnum(i)
         iti=itype(i,mnum)
+        if (i.ne.nct) then
+        iti1=itype(i+1,mnum)
+        mnum1=molnum(i+1)
+        if ((iti.eq.ntyp1_molec(mnum)).and.(iti1.eq.ntyp1_molec(mnum1))) cycle 
+        endif
         if (iti.eq.ntyp1_molec(mnum)) then
           ichain=ichain+1
           ires=0
           write (ipdb,'(a)') 'TER'
         else
         ires=ires+1
+        if (ires.eq.2) then
+         do j=1,3
+         cbeg(j)=c(j,i-1)
+         enddo
+        endif
         iatom=iatom+1
         ica(i)=iatom
-        if (mnum.eq.5) then
-           do j=1,3
-            if ((c(j,i).gt.0).and.(c(j,nnt).lt.0)) then
-           c(j,i)=dmod(c(j,i),boxxxx(j))+(boxxxshift(j)-1)*boxxxx(j)
-            else if ((c(j,i).lt.0).and.(c(j,nnt).gt.0)) then
-           c(j,i)=dmod(c(j,i),boxxxx(j))+(boxxxshift(j)+1)*boxxxx(j)
-             else
-           c(j,i)=dmod(c(j,i),boxxxx(j))+(boxxxshift(j))*boxxxx(j)
-            endif
-           enddo
-        endif
+        call to_box(c(1,i),c(2,i),c(3,i))
+
+        DO k=1,3
+        Rdist(k) = boxshift(c(k,i) - cbeg(k),boxxxx(k))
+        c(k,i)=cbeg(k)+Rdist(k)
+        ENDDO
+      if ((itype(i,molnum(i)).ne.10).and.(molnum(i).ne.5)) then
+        call to_box(c(1,i+nres),c(2,i+nres),c(3,i+nres))
+        DO k=1,3
+        Rdist(k) = boxshift(c(k,i+nres) - cbeg(k),boxxxx(k))
+        c(k,i+nres)=cbeg(k)+Rdist(k)
+        ENDDO
+       endif
         write (ipdb,10) iatom,restyp(iti,mnum),chainid(ichain),&
            ires,(c(j,i),j=1,3),1.0d0,tempfac(1,i)
         if ((iti.ne.10).and.(mnum.ne.5)) then

diff --git a/source/cluster/probabl.F90 b/source/cluster/probabl.F90
index 4e5d092..fd7f817 100644 (file)
--- a/source/cluster/probabl.F90
+++ b/source/cluster/probabl.F90
@@ -245,6 +245,7 @@
 !        write (iout,*) "evdw1", wvdwpp,evdw1
 !        write (iout,*) "ebe",ebe,wang
 !#endif        
+        write(iout,*) "nss",nss
         Fdimless(i)=beta_h(ib)*etot+entfac(ii)
         totfree(i)=etot
 #ifdef DEBUG

diff --git a/source/unres/MD.F90 b/source/unres/MD.F90
index 9c0b702..2b412fd 100644 (file)
--- a/source/unres/MD.F90
+++ b/source/unres/MD.F90
@@ -2527,8 +2527,8 @@
        write (iout,*) "vcm right after adjustment:"
        write (iout,*) (vcm(j),j=1,3) 
       endif
-      if (.not.rest) then              
-!         call chainbuild
+      if ((.not.rest).or.(forceminim)) then            
+         if (forceminim) call chainbuild_cart
          if(iranconf.ne.0 .or.indpdb.gt.0.and..not.unres_pdb .or.preminim) then
           if (overlapsc) then 
            print *, 'Calling OVERLAP_SC'

diff --git a/source/unres/MREMD.F90 b/source/unres/MREMD.F90
index e901e60..8c4a4b5 100644 (file)
--- a/source/unres/MREMD.F90
+++ b/source/unres/MREMD.F90
@@ -85,7 +85,7 @@
 
       real(kind=8) :: remd_t_bath(Nprocs) !(maxprocs)
       integer :: iremd_iset(Nprocs) !(maxprocs)
-      integer(kind=2) :: i_index(Nprocs/2,Nprocs/2,Nprocs/10,Nprocs/10)
+      integer(kind=2) :: i_index(Nprocs,Nprocs/2,Nprocs/10,Nprocs/10)
 ! (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200)
       real(kind=8) :: remd_ene(0:n_ene+4,Nprocs) !(0:n_ene+4,maxprocs)
       integer :: iremd_acc(Nprocs),iremd_tot(Nprocs) !(maxprocs)

diff --git a/source/unres/data/MD_data.F90 b/source/unres/data/MD_data.F90
index 155b1eb..7246b73 100644 (file)
--- a/source/unres/data/MD_data.F90
+++ b/source/unres/data/MD_data.F90
@@ -104,5 +104,5 @@
 !      COMMON /BANII/ D
       real(kind=8),DIMENSION(:),allocatable :: D_ban !(MAXRES6) maxres6=6*maxres
 !-----------------------------------------------------------------------------
-      logical preminim ! pre-minimizaation flag
+      logical preminim, forceminim ! pre-minimizaation flag
       end module MD_data

diff --git a/source/unres/energy.F90 b/source/unres/energy.F90
index 58f1714..b8587fc 100644 (file)
--- a/source/unres/energy.F90
+++ b/source/unres/energy.F90
@@ -1953,7 +1953,7 @@
                               'evdw',i,j,evdwij,' ss'
 !              if (energy_dec) write (iout,*) &
 !                              'evdw',i,j,evdwij,' ss'
-             do k=j+1,iend(i,iint)
+             do k=j+1,nres
 !C search over all next residues
               if (dyn_ss_mask(k)) then
 !C check if they are cysteins
@@ -5064,14 +5064,19 @@
 #ifdef NEWCORR
         gloc(nphi+i,icg)=gloc(nphi+i,icg)&
                        -(gs13+gsE13+gsEE1)*wturn4&
-       *fac_shield(i)*fac_shield(j)
+       *fac_shield(i)*fac_shield(j) &
+       *((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
+
         gloc(nphi+i+1,icg)= gloc(nphi+i+1,icg)&
                          -(gs23+gs21+gsEE2)*wturn4&
-       *fac_shield(i)*fac_shield(j)
+       *fac_shield(i)*fac_shield(j)&
+       *((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
 
         gloc(nphi+i+2,icg)= gloc(nphi+i+2,icg)&
                          -(gs32+gsE31+gsEE3)*wturn4&
-       *fac_shield(i)*fac_shield(j)
+       *fac_shield(i)*fac_shield(j)&
+       *((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
+
 
 !c         gloc(nphi+i+1,icg)=gloc(nphi+i+1,icg)-
 !c     &   gs2
@@ -19044,14 +19049,12 @@ chip1=chip(itypi)
         if (idssb(i).eq.newihpb(j) .and. &
              jdssb(i).eq.newjhpb(j)) found=.true.
       enddo
-#ifndef CLUST
-#ifndef WHAM
+#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
 !        write(iout,*) "found",found,i,j
       if (.not.found.and.fg_rank.eq.0) &
           write(iout,'(a15,f12.2,f8.1,2i5)') &
            "SSBOND_BREAK",totT,t_bath,idssb(i),jdssb(i)
 #endif
-#endif
       enddo
 
       do i=1,newnss
@@ -19061,21 +19064,22 @@ chip1=chip(itypi)
         if (newihpb(i).eq.idssb(j) .and. &
              newjhpb(i).eq.jdssb(j)) found=.true.
       enddo
-#ifndef CLUST
-#ifndef WHAM
+#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
 !        write(iout,*) "found",found,i,j
       if (.not.found.and.fg_rank.eq.0) &
           write(iout,'(a15,f12.2,f8.1,2i5)') &
            "SSBOND_FORM",totT,t_bath,newihpb(i),newjhpb(i)
 #endif
-#endif
       enddo
-
+!#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
       nss=newnss
       do i=1,nss
       idssb(i)=newihpb(i)
       jdssb(i)=newjhpb(i)
       enddo
+!#else
+!      nss=0
+!#endif
 
       return
       end subroutine dyn_set_nss
@@ -22406,7 +22410,7 @@ chip1=chip(itypi)
       enddo
       call to_box(chead(1,1),chead(2,1),chead(3,1))
       call to_box(chead(1,2),chead(2,2),chead(3,2))
-      write(iout,*) "TEST",chead(1,1),chead(2,1),chead(3,1),dc_norm(k, i+nres),d1 
+!      write(iout,*) "TEST",chead(1,1),chead(2,1),chead(3,1),dc_norm(k, i+nres),d1 
 ! distance 
 !        Rsc_distance(k) = dabs(c(k, i+nres) - c(k, j+nres))
 !         Rsc(k) = Rsc_distance(k) * Rsc_distance(k)
@@ -22459,6 +22463,16 @@ chip1=chip(itypi)
         rij_shift = Rtail - sig + sig0ij
         IF (rij_shift.le.0.0D0) THEN
          evdw = 1.0D20
+      if (evdw.gt.1.0d6) then
+      write (*,'(2(1x,a3,i3),7f7.2)') &
+      restyp(itype(i,1),1),i,restyp(itype(j,1),1),j,&
+      1.0d0/rij,Rtail,Rhead,rij_shift, sig, sig0ij,sigsq
+      write(*,*) facsig,faceps1_inv,om1,chiom1,chi1
+     write(*,*) "ANISO?!",chi1
+!evdwij,Fcav,Ecl,Egb,Epol,Fisocav,Elj,&
+!      Equad,evdwij+Fcav+eheadtail,evdw
+      endif
+
          RETURN
         END IF
         sigder = -sig * sigsq
@@ -22614,6 +22628,12 @@ chip1=chip(itypi)
 !           CALL energy_quad(istate,eheadtail,Ecl,Egb,Epol,Fisocav,Elj,Equad)
        END IF  ! this endif ends the "catch the gly-gly" at the beggining of Fcav
       evdw = evdw  + Fcav + eheadtail
+!      if (evdw.gt.1.0d6) then
+!      write (*,'(2(1x,a3,i3),3f6.2,10f16.7)') &
+!      restyp(itype(i,1),1),i,restyp(itype(j,1),1),j,&
+!      1.0d0/rij,Rtail,Rhead,evdwij,Fcav,Ecl,Egb,Epol,Fisocav,Elj,&
+!      Equad,evdwij+Fcav+eheadtail,evdw
+!      endif
 
        IF (energy_dec) write (iout,'(2(1x,a3,i3),3f6.2,10f16.7)') &
       restyp(itype(i,1),1),i,restyp(itype(j,1),1),j,&
@@ -22794,6 +22814,13 @@ chip1=chip(itypi)
         rij_shift = Rtail - sig + sig0ij
         IF (rij_shift.le.0.0D0) THEN
          evdw = 1.0D20
+!      if (evdw.gt.1.0d6) then
+!      write (*,'(2(1x,a3,i3),6f6.2)') &
+!      restyp(itype(i,1),1),i,restyp(itype(j,1),1),j,&
+!      1.0d0/rij,Rtail,Rhead,rij_shift, sig, sig0ij
+!evdwij,Fcav,Ecl,Egb,Epol,Fisocav,Elj,&
+!      Equad,evdwij+Fcav+eheadtail,evdw
+!      endif
          RETURN
         END IF
         sigder = -sig * sigsq
@@ -22902,7 +22929,12 @@ chip1=chip(itypi)
 !           eheadtail = 0.0d0
 
       evdw = evdw  + Fcav + eheadtail
-
+!      if (evdw.gt.1.0d6) then
+!      write (*,'(2(1x,a3,i3),3f6.2,10f16.7)') &
+!      restyp(itype(i,1),1),i,restyp(itype(j,1),1),j,&
+!      1.0d0/rij,Rtail,Rhead,evdwij,Fcav,Ecl,Egb,Epol,Fisocav,Elj,&
+!      Equad,evdwij+Fcav+eheadtail,evdw
+!      endif
        IF (energy_dec) write (iout,'(2(1x,a3,i3),3f6.2,10f16.7)') &
       restyp(itype(i,1),1),i,restyp(itype(j,1),1),j,&
       1.0d0/rij,Rtail,Rhead,evdwij,Fcav,Ecl,Egb,Epol,Fisocav,Elj,&
@@ -27588,8 +27620,10 @@ chip1=chip(itypi)
            zi=c(3,nres+i)
           call to_box(xi,yi,zi)
            do iint=1,nint_gr(i)
+!           print *,"is it wrong", iint,i
             do j=istart(i,iint),iend(i,iint)
              itypj=iabs(itype(j,1))
+             if (energy_dec) write(iout,*) "LISTA ZAKRES",istart(i,iint),iend(i,iint),iatsc_s,iatsc_e
              if (itypj.eq.ntyp1) cycle
              xj=c(1,nres+j)
              yj=c(2,nres+j)

diff --git a/source/unres/geometry.F90 b/source/unres/geometry.F90
index ae86ead..f4c4565 100644 (file)
--- a/source/unres/geometry.F90
+++ b/source/unres/geometry.F90
@@ -1545,6 +1545,7 @@
         dxi=dc_norm(1,nres+i)
         dyi=dc_norm(2,nres+i)
         dzi=dc_norm(3,nres+i)
+        print *,i,itypi,"sc_move"
         dsci_inv=dsc_inv(itypi)
 !
        do iint=1,nint_gr(i)
@@ -1552,6 +1553,8 @@
          if (itype(j,molnum(j)).eq.ntyp1_molec(molnum(j))) cycle
             ind=ind+1
             itypj=iabs(itype(j,molnum(j)))
+        print *,j,itypj,"sc_move"
+
             dscj_inv=dsc_inv(itypj)
             sig0ij=sigma(itypi,itypj)
             chi1=chi(itypi,itypj)

diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90
index 61cb7b4..052bde4 100644 (file)
--- a/source/unres/io_config.F90
+++ b/source/unres/io_config.F90
@@ -3316,6 +3316,8 @@
        (wqdipcat(k,i,j),k=1,2), &
        alphapolcat(i,j),alphapolcat(j,i), &
        (alphisocat(k,i,j),k=1,4),sigiso1cat(i,j),sigiso2cat(i,j),epsintabcat(i,j),debaykapcat(i,j)
+
+       if (chi1cat(i,j).gt.0.9) write (*,*) "WTF ANISO", i,j, chi1cat(i,j)
 !       print *,eps(i,j),sigma(i,j),"SIGMAP",i,j,sigmap1(i,j),sigmap2(j,i) 
 !     if (i.eq.1) then
 !     write (iout,*) 'i= ', i, ' j= ', j
@@ -4764,6 +4766,7 @@
       print_compon = index(controlcard,"PRINT_COMPON").gt.0
       rattle = index(controlcard,"RATTLE").gt.0
       preminim=(index(controlcard,'PREMINIM').gt.0)
+      forceminim=(index(controlcard,'FORCEMINIM').gt.0)
       write (iout,*) "PREMINIM ",preminim
       dccart=(index(controlcard,'CART').gt.0)
       if (preminim) call read_minim

diff --git a/source/unres/minim.F90 b/source/unres/minim.F90
index 73b6fd2..c060c01 100644 (file)
--- a/source/unres/minim.F90
+++ b/source/unres/minim.F90
@@ -4396,8 +4396,9 @@
           cur_omeg(i)=omeg(i)
         endif
       enddo
-      write(iout,*) 'Warning calling chainbuild'
+!      write(iout,*) 'Warning calling chainbuild'
       call chainbuild
+!      write(iout,*) "before egb1"
       call egb1(evdw)
       call esc(escloc)
 !elwrite(iout,*) "in sinle etot/ e_sc",e_sc
@@ -4921,9 +4922,10 @@
 !     if (icall.eq.0) lprn=.true.
       ind=0
       do i=iatsc_s,iatsc_e
-
+        if ((itype(i,1).eq.ntyp1).or.(molnum(i).gt.1)) cycle
         itypi=iabs(itype(i,1))
         itypi1=iabs(itype(i+1,1))
+!         print *,"ebg1",i,itypi,itypi1
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -4940,6 +4942,9 @@
           IF (mask_side(j).eq.1.or.mask_side(i).eq.1) THEN
             ind=ind+1
             itypj=iabs(itype(j,1))
+            if ((itype(j,1).eq.ntyp1).or.(molnum(j).gt.1)) cycle
+!            print *,"ebg1",j,itypj
+
             dscj_inv=dsc_inv(itypj)
             sig0ij=sigma(itypi,itypj)
             chi1=chi(itypi,itypj)

diff --git a/source/wham/enecalc.F90 b/source/wham/enecalc.F90
index f1546ad..643e201 100644 (file)
--- a/source/wham/enecalc.F90
+++ b/source/wham/enecalc.F90
@@ -1231,7 +1231,7 @@ write(iout,*)"end of store_parm"
             eello_turn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor,tt, &
             ecation_prot, ecationcation,evdwpp,eespp,evdwpsb,eelpsb,evdwsb, &
             eelsb,estr_nucl,ebe_nucl,esbloc,etors_nucl,etors_d_nucl,&
-            ecorr_nucl,ecorr3_nucl,escbase, epepbase,escpho, epeppho
+            ecorr_nucl,ecorr3_nucl,escbase, epepbase,escpho, epeppho,ecation_nucl
 
       integer :: i,ii,ik,iproc,iscor,j,k,l,ib,iparm,iprot,nlist
       real(kind=8) :: qfree,sumprob,eini,efree,rmsdev
@@ -1400,6 +1400,7 @@ write(iout,*)"end of store_parm"
             escpho=    enetb(48,i,iparm)
             epepbase=  enetb(47,i,iparm)
             escbase=   enetb(46,i,iparm)
+            ecation_nucl=enetb(50,i,iparm)
 !      wscbase=ww(46)
 !      wpepbase=ww(47)
 !      wscpho=ww(48)
@@ -1431,7 +1432,7 @@ write(iout,*)"end of store_parm"
             etot=wsc*evdw+wscp*evdw2+welec*ees &
             +wvdwpp*evdw1 &
             +wang*ebe+wtor*etors+wscloc*escloc &
-            +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5 &
+            +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5 &
             +wcorr6*ecorr6+wturn4*eello_turn4 &
             +wturn3*eello_turn3 &
             +wturn6*eello_turn6+wel_loc*eel_loc &
@@ -1442,13 +1443,14 @@ write(iout,*)"end of store_parm"
             +wvdwsb*evdwsb+welsb*eelsb+wsbloc*esbloc+wtor_nucl*etors_nucl&
             +wtor_d_nucl*etors_d_nucl+wcorr_nucl*ecorr_nucl+wcorr3_nucl*ecorr3_nucl&
             +wscbase*escbase&
-            +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho
+            +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho&
+            +wcatnucl*ecation_nucl
 
 #else
             etot=wsc*evdw+wscp*evdw2 &
             +welec*(ees+evdw1) &
             +wang*ebe+wtor*etors+wscloc*escloc &
-            +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5 &
+            +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5 &
             +wcorr6*ecorr6+wturn4*eello_turn4 &
             +wturn3*eello_turn3 &
             +wturn6*eello_turn6+wel_loc*eel_loc+edihcnstr &
@@ -1459,7 +1461,8 @@ write(iout,*)"end of store_parm"
             +wvdwsb*evdwsb+welsb*eelsb+wsbloc*esbloc+wtor_nucl*etors_nucl&
             +wtor_d_nucl*etors_d_nucl+wcorr_nucl*ecorr_nucl+wcorr3_nucl*ecorr3_nucl&
             +wscbase*escbase&
-            +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho
+            +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho&
+            +wcatnucl*ecation_nucl
 
 #endif
 

diff --git a/source/wham/io_database.F90 b/source/wham/io_database.F90
index 5b8cad4..c28ad78 100644 (file)
--- a/source/wham/io_database.F90
+++ b/source/wham/io_database.F90
@@ -1284,24 +1284,34 @@ write(iout,*) "end of read database"
 !      write (iout,*) "xdrf3dfcoord"
 !      call flush(iout)
       call xdrfint_(ixdrf, nss, iret)
+            write (iout,*) "iret",iret
+            write (iout,*) "nss",nss,i,"TUTU"
       do j=1,nss
         call xdrfint_(ixdrf, ihpb(j), iret)
         call xdrfint_(ixdrf, jhpb(j), iret)
+            write(iout,*), ihpb(j),jhpb(j),"TUTU"
       enddo
       call xdrffloat_(ixdrf,real(eini),iret) 
       call xdrffloat_(ixdrf,real(efree),iret) 
+            write(iout,*) "TUTU", eini
+            write(iout,*) "TUTU", efree
       call xdrffloat_(ixdrf,real(rmsdev),iret) 
       call xdrfint_(ixdrf,iscor,iret) 
 #else
       call xdrf3dfcoord(ixdrf, xoord, itmp, prec, iret)
+            write (iout,*) "iret",iret
+            write (iout,*) "nss",nss,i,"TUTU"
 
       call xdrfint(ixdrf, nss, iret)
       do j=1,nss
         call xdrfint(ixdrf, ihpb(j), iret)
         call xdrfint(ixdrf, jhpb(j), iret)
+            write(iout,*), ihpb(j),jhpb(j),"TUTU"
       enddo
       call xdrffloat(ixdrf,real(eini),iret) 
       call xdrffloat(ixdrf,real(efree),iret) 
+            write(iout,*) "TUTU", eini
+            write(iout,*) "TUTU", efree
       call xdrffloat(ixdrf,real(rmsdev),iret) 
       call xdrfint(ixdrf,iscor,iret) 
 #endif

diff --git a/source/wham/io_wham.F90 b/source/wham/io_wham.F90
index 97b74d1..e3f0151 100644 (file)
--- a/source/wham/io_wham.F90
+++ b/source/wham/io_wham.F90
@@ -163,9 +163,9 @@
 !
       use energy_data
       use geometry_data, only:nres,deg2rad,c,dc,nres_molec
-      use control_data, only:iscode
+      use control_data, only:iscode,dyn_ss
       use io_base, only:rescode
-      use control, only:setup_var,init_int_table
+      use control, only:setup_var,init_int_table,hpb_partition
       use geometry, only:alloc_geo_arrays
       use energy, only:alloc_ener_arrays      
 !      implicit real*8 (a-h,o-z)
@@ -344,6 +344,20 @@
           dhpb(i),ebr,forcon(i)
         enddo
       endif
+      if (ns.gt.0.and.dyn_ss) then
+          do i=nss+1,nhpb
+            ihpb(i-nss)=ihpb(i)
+            jhpb(i-nss)=jhpb(i)
+            forcon(i-nss)=forcon(i)
+            dhpb(i-nss)=dhpb(i)
+          enddo
+          nhpb=nhpb-nss
+          nss=0
+          call hpb_partition
+          do i=1,ns
+            dyn_ss_mask(iss(i))=.true.
+          enddo
+      endif
       write (iout,'(a)')
       return
       end subroutine molread
@@ -410,7 +424,7 @@
       real(kind=8) :: dwa16,akl,si,rri,epsij,rrij,sigeps,sigt1sq,epsijlip,&
                 sigt2sq,sigii1,sigii2,ratsig1,ratsig2,rsum_max,r_augm,    &
                 epspeptube,epssctube,sigmapeptube,      &
-                sigmasctube
+                sigmasctube,ssscale
 
       real(kind=8) :: v0ij,v0ijsccor,v0ijsccor1,v0ijsccor2,v0ijsccor3,rjunk,&
                 res1
@@ -434,6 +448,21 @@
       call card_concat(controlcard,.true.)
       wname(4)="WCORRH"
 !el
+      call reada(controlcard,"D0CM",d0cm,3.78d0)
+      call reada(controlcard,"AKCM",akcm,15.1d0)
+      call reada(controlcard,"AKTH",akth,11.0d0)
+      call reada(controlcard,"AKCT",akct,12.0d0)
+      call reada(controlcard,"V1SS",v1ss,-1.08d0)
+      call reada(controlcard,"V2SS",v2ss,7.61d0)
+      call reada(controlcard,"V3SS",v3ss,13.7d0)
+      call reada(controlcard,"EBR",ebr,-5.50D0)
+      call reada(controlcard,"ATRISS",atriss,0.301D0)
+      call reada(controlcard,"BTRISS",btriss,0.021D0)
+      call reada(controlcard,"CTRISS",ctriss,1.001D0)
+      call reada(controlcard,"DTRISS",dtriss,1.001D0)
+      call reada(controlcard,"SSSCALE",ssscale,1.0D0)
+      dyn_ss=(index(controlcard,'DYN_SS').gt.0)
+
 allocate(ww(max_eneW))
       do i=1,n_eneW
         key = wname(i)(:ilen(wname(i)))
@@ -2913,7 +2942,7 @@ allocate(ww(max_eneW))
 !
 ! Define the constants of the disulfide bridge
 !
-      ebr=-5.50D0
+!      ebr=-5.50D0
 !
 ! Old arbitrary potential - commented out.
 !
@@ -2924,14 +2953,28 @@ allocate(ww(max_eneW))
 ! energy surface of diethyl disulfide.
 ! A. Liwo and U. Kozlowska, 11/24/03
 !
-      D0CM = 3.78d0
-      AKCM = 15.1d0
-      AKTH = 11.0d0
-      AKCT = 12.0d0
-      V1SS =-1.08d0
-      V2SS = 7.61d0
-      V3SS = 13.7d0
+!      D0CM = 3.78d0
+!      AKCM = 15.1d0
+!      AKTH = 11.0d0
+!      AKCT = 12.0d0
+!      V1SS =-1.08d0
+!      V2SS = 7.61d0
+!      V3SS = 13.7d0
+#ifndef CLUSTER
 
+      if (dyn_ss) then
+       ss_depth=(ebr/wsc-0.25*eps(1,1))*ssscale
+        Ht=(Ht/wsc-0.25*eps(1,1))*ssscale
+        akcm=akcm/wsc*ssscale
+        akth=akth/wsc*ssscale
+        akct=akct/wsc*ssscale
+        v1ss=v1ss/wsc*ssscale
+        v2ss=v2ss/wsc*ssscale
+        v3ss=v3ss/wsc*ssscale
+      else
+        ss_depth=ebr/wstrain-0.25*eps(1,1)*wsc/wstrain
+      endif
+#endif
       if (lprint) then
       write (iout,'(/a)') "Disulfide bridge parameters:"
       write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
@@ -3013,7 +3056,7 @@ allocate(ww(max_eneW))
       use control_data, only:indpdb,symetr,r_cut_ele,rlamb_ele,ions,&
           scelemode,TUBEmode,tor_mode,energy_dec
          
-      use energy_data, only:distchainmax,tubeR0,tubecenter
+      use energy_data, only:distchainmax,tubeR0,tubecenter,dyn_ss
       use geometry_data, only:boxxsize,boxysize,boxzsize,bordtubetop,&
           bordtubebot,tubebufthick,buftubebot,buftubetop
 !      implicit none
@@ -3098,7 +3141,7 @@ allocate(ww(max_eneW))
       energy_dec=(index(controlcard,'ENERGY_DEC').gt.0)
       call readi(controlcard,"SCELEMODE",scelemode,0)
       call readi(controlcard,"OLDION",oldion,0)
-
+      dyn_ss=(index(controlcard,'DYN_SS').gt.0)
       print *,"SCELE",scelemode
       call readi(controlcard,'TORMODE',tor_mode,0)
 !C      if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then

diff --git a/source/wham/wham_calc.F90 b/source/wham/wham_calc.F90
index 81093c8..99ea5fc 100644 (file)
--- a/source/wham/wham_calc.F90
+++ b/source/wham/wham_calc.F90
@@ -406,7 +406,7 @@
             etot=wsc*evdw+wscp*evdw2+welec*ees &
             +wvdwpp*evdw1 &
             +wang*ebe+wtor*etors+wscloc*escloc &
-            +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5 &
+            +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5 &
             +wcorr6*ecorr6+wturn4*eello_turn4 &
             +wturn3*eello_turn3 &
             +wturn6*eello_turn6+wel_loc*eel_loc &
@@ -424,7 +424,7 @@
             etot=wsc*evdw+wscp*evdw2 &
             +welec*(ees+evdw1) &
             +wang*ebe+wtor*etors+wscloc*escloc &
-            +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5 &
+            +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5 &
             +wcorr6*ecorr6+wturn4*eello_turn4 &
             +wturn3*eello_turn3 &
             +wturn6*eello_turn6+wel_loc*eel_loc+edihcnstr &
@@ -809,7 +809,7 @@
             etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees &
             +wvdwpp*evdw1 &
             +wang*ebe+ft(1)*wtor*etors+wscloc*escloc &
-            +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5 &
+            +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5 &
             +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4 &
             +ft(2)*wturn3*eello_turn3 &
             +ft(5)*wturn6*eello_turn6+ft(2)*wel_loc*eel_loc &
@@ -827,7 +827,7 @@
             etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2 &
             +ft(1)*welec*(ees+evdw1) &
             +wang*ebe+ft(1)*wtor*etors+wscloc*escloc &
-            +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5 &
+            +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5 &
             +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4 &
             +ft(2)*wturn3*eello_turn3 &
             +ft(5)*wturn6*eello_turn6+ft(2)*wel_loc*eel_loc+edihcnstr &
@@ -1178,7 +1178,7 @@
             etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees &
             +wvdwpp*evdw1 &
             +wang*ebe+ft(1)*wtor*etors+wscloc*escloc &
-            +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5 &
+            +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5 &
             +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4 &
             +ft(2)*wturn3*eello_turn3 &
             +ft(5)*wturn6*eello_turn6+ft(2)*wel_loc*eel_loc &
@@ -1211,7 +1211,7 @@
             etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2 &
             +ft(1)*welec*(ees+evdw1) &
             +wang*ebe+ft(1)*wtor*etors+wscloc*escloc &
-            +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5 &
+            +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5 &
             +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4 &
             +ft(2)*wturn3*eello_turn3 &
             +ft(5)*wturn6*eello_turn6+ft(2)*wel_loc*eel_loc+edihcnstr &