new HOMOL energy wham & cluster

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

diff --git a/source/wham/src/parmread.F b/source/wham/src/parmread.F
index aae7c01..abb33a0 100644 (file)
--- a/source/wham/src/parmread.F
+++ b/source/wham/src/parmread.F
@@ -99,6 +99,12 @@ c
       wstrain=ww(15)
       wbond=ww(18)
       wsccor=ww(19)
+      wdfa_dist=ww(23)
+      wdfa_tor=ww(24)
+      wdfa_nei=ww(25)
+      wdfa_beta=ww(26)
+      write (iout,*) "wdfa_dist",wdfa_dist," wdfa_tor",wdfa_tor,
+     & " wdfa_nei",wdfa_nei," wdfa_beta",wdfa_beta
 
       endif
 cc      write(iout,*) "KURWA", wstrain,akcm,akth,wsc,dyn_ss
@@ -641,6 +647,7 @@ cc maxinter is maximum interaction sites
 
       if (lprint) then
         write (iout,'(/a/)') 'Torsional constants:'
+        do l=1,maxinter
         do i=1,nsccortyp
           do j=1,nsccortyp
             write (iout,*) 'ityp',i,' jtyp',j
@@ -655,6 +662,7 @@ cc maxinter is maximum interaction sites
             enddo
           enddo
         enddo
+        enddo
       endif
 
 C
@@ -892,7 +900,7 @@ c           augm(i,j)=0.5D0**(2*expon)*aa(i,j)
         enddo
       enddo
 C
-C Define the SC-p interaction constants
+C Define the SC-p interaction constants and SS bond potentials
 C
       if (dyn_ss) then
         ss_depth=ebr/wsc-0.25*eps(1,1)
@@ -961,7 +969,7 @@ C
 C
 C Define the constants of the disulfide bridge
 C
-      ebr=-5.50D0
+c      ebr=-5.50D0
 c
 c Old arbitrary potential - commented out.
 c
@@ -972,21 +980,21 @@ 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
-      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      if (lprint) then
+c      write (iout,'(/a)') "Disulfide bridge parameters:"
+c      write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
+c      write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
+c      write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
+c      write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
+c     & ' v3ss:',v3ss
+c      endif
       return
       end