X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fparmread.F;h=97f2245ec6819c7ea205305e7beacc487751047d;hb=d7d33ac73e7386cf74bb07da09b67fa6619a0b11;hp=0fc1ffabd0fb23e59d8cca301511d4018f73f0ba;hpb=0c5fb524ca994d617a32adfb678302e2f3dcef1e;p=unres.git

diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F
index 0fc1ffa..97f2245 100644
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -1103,6 +1103,14 @@ C---------------------- GB or BP potential -----------------------------
       read (isidep,*,end=116,err=116)(sigii(i),i=1,ntyp)
       read (isidep,*,end=116,err=116)(chip(i),i=1,ntyp)
       read (isidep,*,end=116,err=116)(alp(i),i=1,ntyp)
+C now we start reading lipid
+      do i=1,ntyp
+       read (isidep,*,end=1161,err=1161)(epslip(i,j),j=i,ntyp)
+       print *,"WARNING!!"
+       do j=1,ntyp
+       epslip(i,j)=epslip(i,j)+0.5d0
+       enddo
+      enddo
 C For the GB potential convert sigma'**2 into chi'
       if (ipot.eq.4) then
 	do i=1,ntyp
@@ -1169,10 +1177,17 @@ 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)
+          epsijlip=epslip(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
@@ -1205,7 +1220,7 @@ 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
@@ -1309,6 +1324,8 @@ c      v3ss=0.0d0
       goto 999
   116 write (iout,*) "Error reading electrostatic energy parameters."
       goto 999
+ 1161 write (iout,*) "Error reading electrostatic energy parameters.Lip"
+      goto 999
   117 write (iout,*) "Error reading side chain interaction parameters."
       goto 999
   118 write (iout,*) "Error reading SCp interaction parameters."