X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Fparmread.F;h=66a76722251033733a523a9cf2dc404499ee776c;hb=48f04f24e913a3e10867d2038b30efcd48a60a9f;hp=f02e1a26710bf3c6c54020667f9e351847438d90;hpb=5bb791af1e8990b66bc0543222e13e789a3f69aa;p=unres.git

diff --git a/source/cluster/wham/src-M/parmread.F b/source/cluster/wham/src-M/parmread.F
index f02e1a2..66a7672 100644
--- a/source/cluster/wham/src-M/parmread.F
+++ b/source/cluster/wham/src-M/parmread.F
@@ -34,8 +34,8 @@ C Assign virtual-bond length
       vblinv=1.0D0/vbl
       vblinv2=vblinv*vblinv
 #ifdef CRYST_BOND
-      read (ibond,*) vbldp0,akp
-      do i=1,ntyp
+      read (ibond,*) vbldp0,vbldpdum,akp
+       do i=1,ntyp
         nbondterm(i)=1
         read (ibond,*) vbldsc0(1,i),aksc(1,i)
         dsc(i) = vbldsc0(1,i)
@@ -46,7 +46,7 @@ C Assign virtual-bond length
         endif
       enddo
 #else
-      read (ibond,*) ijunk,vbldp0,akp,rjunk
+       read (ibond,*) ijunk,vbldp0,vbldpdum,akp,rjunk
       do i=1,ntyp
         read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),
      &   j=1,nbondterm(i))
@@ -72,6 +72,11 @@ C Assign virtual-bond length
           enddo
         enddo
       endif
+       read(iliptranpar,*) pepliptran
+       do i=1,ntyp
+       read(iliptranpar,*) liptranene(i)
+       enddo
+       close(iliptranpar)
 #ifdef CRYST_THETA
 C
 C Read the parameters of the probability distribution/energy expression 
@@ -862,10 +867,22 @@ C----------------------- LJK potential --------------------------------
       endif
       goto 50
 C---------------------- GB or BP potential -----------------------------
-   30 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),
-     &  (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip0(i),i=1,ntyp),
-     &  (alp(i),i=1,ntyp)
+   30 do i=1,ntyp
+       read (isidep,*)(eps(i,j),j=i,ntyp)
+      enddo
+      read (isidep,*)(sigma0(i),i=1,ntyp)
+      read (isidep,*)(sigii(i),i=1,ntyp)
+      read (isidep,*)(chip0(i),i=1,ntyp)
+      read (isidep,*)(alp(i),i=1,ntyp)
 C For the GB potential convert sigma'**2 into chi'
+      do i=1,ntyp
+       read (isidep,*)(epslip(i,j),j=i,ntyp)
+C       write(iout,*) "WARNING!!",i,ntyp
+       write(iout,*) "epslip", i, (epslip(i,j),j=i,ntyp)
+C       do j=1,ntyp
+C       epslip(i,j)=epslip(i,j)+0.05d0
+C       enddo
+      enddo
       if (ipot.eq.4) then
 	do i=1,ntyp
 	  chip(i)=(chip0(i)-1.0D0)/(chip0(i)+1.0D0)
@@ -903,6 +920,7 @@ C Calculate the "working" parameters of SC interactions.
       do i=2,ntyp
         do j=1,i-1
 	  eps(i,j)=eps(j,i)
+          epslip(i,j)=epslip(j,i)
         enddo
       enddo
       do i=1,ntyp
@@ -929,13 +947,19 @@ C Calculate the "working" parameters of SC interactions.
 	  r0(j,i)=rrij
 	  rrij=rrij**expon
 	  epsij=eps(i,j)
-	  sigeps=dsign(1.0D0,epsij)
-	  epsij=dabs(epsij)
-	  aa(i,j)=epsij*rrij*rrij
-	  bb(i,j)=-sigeps*epsij*rrij
-	  aa(j,i)=aa(i,j)
-	  bb(j,i)=bb(i,j)
-	  if (ipot.gt.2) then
+          sigeps=dsign(1.0D0,epsij)
+          epsij=dabs(epsij)
+          aa_aq(i,j)=epsij*rrij*rrij
+          bb_aq(i,j)=-sigeps*epsij*rrij
+          aa_aq(j,i)=aa_aq(i,j)
+          bb_aq(j,i)=bb_aq(i,j)
+          sigeps=dsign(1.0D0,epsijlip)
+          epsijlip=dabs(epsijlip)
+          aa_lip(i,j)=epsijlip*rrij*rrij
+          bb_lip(i,j)=-sigeps*epsijlip*rrij
+          aa_lip(j,i)=aa_lip(i,j)
+          bb_lip(j,i)=bb_lip(i,j)
+          if (ipot.gt.2) then
 	    sigt1sq=sigma0(i)**2
 	    sigt2sq=sigma0(j)**2
 	    sigii1=sigii(i)
@@ -967,7 +991,7 @@ c           augm(i,j)=0.5D0**(2*expon)*aa(i,j)
           endif
 	  if (lprint) then
             write (iout,'(2(a3,2x),3(1pe10.3),5(0pf8.3))') 
-     &      restyp(i),restyp(j),aa(i,j),bb(i,j),augm(i,j),
+     &      restyp(i),restyp(j),aa_aq(i,j),bb_aq(i,j),augm(i,j),
      &      sigma(i,j),r0(i,j),chi(i,j),chi(j,i)
 	  endif
         enddo
@@ -1029,7 +1053,7 @@ 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
@@ -1040,19 +1064,19 @@ 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
 
-      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
+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
       return
       end