Corrected WHAM and UNRES reading in SS dyn...

[unres.git] / source / wham / src-M / parmread.F

diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F
index d50cd03..750f03e 100644 (file)
--- a/source/wham/src-M/parmread.F
+++ b/source/wham/src-M/parmread.F
@@ -35,6 +35,7 @@ C
       character*16 key
       integer iparm
       double precision ip,mp
+C      write (iout,*) "KURWA"
 C
 C Body
 C
@@ -55,6 +56,14 @@ C Assign virtual-bond length
 
       write (iout,*) "iparm",iparm," myparm",myparm
 c If reading not own parameters, skip assignment
+      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(controlcard,"DTRISS",dtriss,1.0D0)
       call reada(controlcard,"ATRISS",atriss,0.3D0)
       call reada(controlcard,"BTRISS",btriss,0.02D0)
@@ -63,24 +72,45 @@ c If reading not own parameters, skip assignment
 C      do i=1,maxres
 C        dyn_ss_mask(i)=.false.
 C      enddo
+C      ebr=-12.0D0
+c
+c Old arbitrary potential - commented out.
+c
+c      dbr= 4.20D0
+c      fbr= 3.30D0
+c
+c Constants of the disulfide-bond potential determined based on the RHF/6-31G**
+c energy surface of diethyl disulfide.
+c A. Liwo and U. Kozlowska, 11/24/03
+c
+      D0CM = 3.78d0
+      AKCM = 15.1d0
+      AKTH = 11.0d0
+      AKCT = 12.0d0
+      V1SS =-1.08d0
+      V2SS = 7.61d0
+      V3SS = 13.7d0
+
       do i=1,maxres-1
         do j=i+1,maxres
           dyn_ssbond_ij(i,j)=1.0d300
         enddo
       enddo
       call reada(controlcard,"HT",Ht,0.0D0)
-      if (dyn_ss) then
-        ss_depth=ebr/wsc-0.25*eps(1,1)
-        Ht=Ht/wsc-0.25*eps(1,1)
-        akcm=akcm*wstrain/wsc
-        akth=akth*wstrain/wsc
-        akct=akct*wstrain/wsc
-        v1ss=v1ss*wstrain/wsc
-        v2ss=v2ss*wstrain/wsc
-        v3ss=v3ss*wstrain/wsc
-      else
-        ss_depth=ebr/wstrain-0.25*eps(1,1)*wsc/wstrain
-      endif
+C      if (dyn_ss) then
+C        ss_depth=ebr/wsc-0.25*eps(1,1)
+C        write(iout,*) HT,wsc,eps(1,1),'KURWA'
+C        Ht=Ht/wsc-0.25*eps(1,1)
+       
+C        akcm=akcm*whpb/wsc
+C        akth=akth*whpb/wsc
+C        akct=akct*whpb/wsc
+C        v1ss=v1ss*whpb/wsc
+C        v2ss=v2ss*whpb/wsc
+C        v3ss=v3ss*whpb/wsc
+C      else
+C        ss_depth=ebr/whpb-0.25*eps(1,1)*wsc/whpb
+C      endif
 
       if (iparm.eq.myparm .or. .not.separate_parset) then
 
@@ -104,7 +134,7 @@ c
       wvdwpp=ww(16)
       wbond=ww(18)
       wsccor=ww(19)
-
+      whpb=ww(15)
       endif
 
       call card_concat(controlcard,.false.)
@@ -1217,7 +1247,7 @@ C
 C
 C Define the constants of the disulfide bridge
 C
-      ebr=-5.50D0
+C      ebr=-12.0D0
 c
 c Old arbitrary potential - commented out.
 c
@@ -1228,21 +1258,36 @@ c Constants of the disulfide-bond potential determined based on the RHF/6-31G**
 c energy surface of diethyl disulfide.
 c A. Liwo and U. Kozlowska, 11/24/03
 c
-      D0CM = 3.78d0
-      AKCM = 15.1d0
-      AKTH = 11.0d0
-      AKCT = 12.0d0
-      V1SS =-1.08d0
-      V2SS = 7.61d0
-      V3SS = 13.7d0
+C      D0CM = 3.78d0
+C      AKCM = 15.1d0
+C      AKTH = 11.0d0
+C      AKCT = 12.0d0
+C      V1SS =-1.08d0
+C      V2SS = 7.61d0
+C      V3SS = 13.7d0
 
-      if (lprint) then
+      if (dyn_ss) then
+        ss_depth=ebr/wsc-0.25*eps(1,1)
+C        write(iout,*) akcm,whpb,wsc,'KURWA'
+        Ht=Ht/wsc-0.25*eps(1,1)
+
+        akcm=akcm*whpb/wsc
+        akth=akth*whpb/wsc
+        akct=akct*whpb/wsc
+        v1ss=v1ss*whpb/wsc
+        v2ss=v2ss*whpb/wsc
+        v3ss=v3ss*whpb/wsc
+      else
+        ss_depth=ebr/whpb-0.25*eps(1,1)*wsc/whpb
+      endif
+
+C      if (lprint) then
       write (iout,'(/a)') "Disulfide bridge parameters:"
       write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
       write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
       write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
       write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
      & ' v3ss:',v3ss
-      endif
+C      endif
       return
       end