X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Finitialize_p.F;h=409deb06099fa8eb202569597cee2d2b5f7edd3f;hb=7627e670f430307e9be577f4dcc9c9c8b37244cd;hp=4ebced616626dc993788ef3de82181aebbbd40bb;hpb=aa7e0cc5f3cb0c9450338dd53199e41f7e2ebf67;p=unres.git

diff --git a/source/cluster/wham/src-M/initialize_p.F b/source/cluster/wham/src-M/initialize_p.F
index 4ebced6..409deb0 100644
--- a/source/cluster/wham/src-M/initialize_p.F
+++ b/source/cluster/wham/src-M/initialize_p.F
@@ -58,6 +58,7 @@ C
       ibond=28
       isccor=29
       jrms=30
+      iliptran=60
 C
 C Set default weights of the energy terms.
 C
@@ -84,8 +85,10 @@ C
       enddo
       do i=1,ntyp
 	do j=1,ntyp
-	  aa(i,j)=0.0D0
-	  bb(i,j)=0.0D0
+	  aa_aq(i,j)=0.0D0
+	  bb_aq(i,j)=0.0D0
+          aa_lip(i,j)=0.0D0
+          bb_lip(i,j)=0.0D0
 	  augm(i,j)=0.0D0
 	  sigma(i,j)=0.0D0
 	  r0(i,j)=0.0D0
@@ -256,14 +259,16 @@ c-------------------------------------------------------------------------
      &   "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
      &   "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
      &   "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB","EVDWPP",
-     &   "ESTR","ESCCOR","EVDW2_14","","EVDW_T"/
+     &   "EVDW2_14","ESTR","ESCCOR","EDIHC","EVDW_T","ELIPTRAN",
+     &   "EAFM","ETHETC"/
       data wname /
      &   "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
      &   "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
-     &   "WHPB","WVDWPP","WBOND","WSCCOR","WSCP14","","WSC"/
-      data nprint_ene /21/
+     &   "WHPB","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC",
+     &   "WLIPTRAN","WAFM","WTHETC"/
+      data nprint_ene /22/
       data print_order /1,2,3,18,11,12,13,14,4,5,6,7,8,9,10,19,
-     &  16,15,17,20,21/
+     &  16,15,17,20,21,24,22,23/
       end 
 c---------------------------------------------------------------------------
       subroutine init_int_table
@@ -374,7 +379,7 @@ cd      write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
           nint_gr(i)=1
           istart(i,1)=i+1
           iend(i,1)=nct
-          ind_scint=int_scint+nct-i
+          ind_scint=ind_scint+nct-i
 #endif
         endif
 #ifdef MPL