X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=inline;f=source%2Fwham%2Fsrc-M%2Fparmread.F;fp=source%2Fwham%2Fsrc-M%2Fparmread.F;h=914c0903a586ff5e516381aa015aedded143530f;hb=48f00408a2e488d2c34fd65d26fc69b214b4fbb2;hp=ea6cb145d860503d1ae257a4fa04373c7e03ddf5;hpb=4a3d4a16fc1c0c5c973b9ca6ada3c4b0a2152651;p=unres.git

diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F
index ea6cb14..914c090 100644
--- a/source/wham/src-M/parmread.F
+++ b/source/wham/src-M/parmread.F
@@ -78,7 +78,7 @@ c
       wvdwpp=ww(16)
       wbond=ww(18)
       wsccor=ww(19)
-
+      wliptran=ww(22)
       endif
 
       call card_concat(controlcard,.false.)
@@ -188,6 +188,11 @@ c
           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 
@@ -1033,6 +1038,13 @@ C---------------------- GB or BP potential -----------------------------
       read (isidep,*)(sigii(i),i=1,ntyp)
       read (isidep,*)(chip(i),i=1,ntyp)
       read (isidep,*)(alp(i),i=1,ntyp)
+      do i=1,ntyp
+       read (isidep,*)(epslip(i,j),j=i,ntyp)
+C       print *,"WARNING!!"
+C       do j=1,ntyp
+C       epslip(i,j)=epslip(i,j)+0.05d0
+C       enddo
+      enddo
 C For the GB potential convert sigma'**2 into chi'
       if (ipot.eq.4) then
 	do i=1,ntyp
@@ -1071,6 +1083,7 @@ 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
@@ -1088,6 +1101,7 @@ C Calculate the "working" parameters of SC interactions.
       do i=1,ntyp
 	do j=i,ntyp
 	  epsij=eps(i,j)
+          epsijlip=epslip(i,j)
 	  if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
 	    rrij=sigma(i,j)
           else
@@ -1099,10 +1113,16 @@ C Calculate the "working" parameters of SC interactions.
 	  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)
+	  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