changes in wham

[unres.git] / source / wham / src-M / initialize_p.F

diff --git a/source/wham/src-M/initialize_p.F b/source/wham/src-M/initialize_p.F
index aea09dd..5800580 100644 (file)
--- a/source/wham/src-M/initialize_p.F
+++ b/source/wham/src-M/initialize_p.F
@@ -62,6 +62,8 @@ C
       ihist=30
       iweight=31
       izsc=32
+C Lipidic input file for parameters range 60-79
+      iliptranpar=60
 C
 C Set default weights of the energy terms.
 C
@@ -88,8 +90,10 @@ C
       enddo
       do i=1,ntyp
        do j=1,ntyp
-         aa(i,j)=0.0D0
-         bb(i,j)=0.0D0
+         aa_lip(i,j)=0.0D0
+         bb_lip(i,j)=0.0D0
+          aa_aq(i,j)=0.0D0
+          bb_aq(i,j)=0.0D0
          augm(i,j)=0.0D0
          sigma(i,j)=0.0D0
          r0(i,j)=0.0D0
@@ -245,6 +249,7 @@ c-------------------------------------------------------------------------
       include 'COMMON.NAMES'
       include 'COMMON.WEIGHTS'
       include 'COMMON.FFIELD'
+      include 'COMMON.SHIELD'
       data restyp /
      &'DD','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS','DGL',
      & 'DSG','DGN','DSN','DTH',
@@ -263,18 +268,18 @@ c-------------------------------------------------------------------------
      &   "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
      &   "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB","EVDWPP",
      &   "EVDW2_14","ESTR","ESCCOR","EDIHC","EVDW_T","ELIPTRAN",
-     &   "EAFM","ETHETC"/
+     &   "EAFM","ETHETC","EMPTY"/
       data wname /
      &   "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
      &   "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
      &   "WHPB","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC",
-     &   "WLIPTRAN","WAFM","WTHETC"/
+     &   "WLIPTRAN","WAFM","WTHETC","WSHIELD"/
       data ww0 /1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,
      &    1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,1.0d0,
-     &    0.0d0,0.0,0.0d0,0.0d0,0.0d0/
+     &    0.0d0,0.0,0.0d0,0.0d0,0.0d0,0.0d0/
       data nprint_ene /22/
       data print_order /1,2,3,18,11,12,13,14,4,5,6,7,8,9,10,19,
-     &  16,15,17,20,21,24,22,23/
+     &  16,15,17,20,21,24,22,23,1/
       end 
 c---------------------------------------------------------------------------
       subroutine init_int_table
@@ -541,7 +546,7 @@ C Partition local interactions
 #else
       loc_start=2
       loc_end=nres-1
-      ithet_start=3 
+      ithet_start=3
       ithet_end=nres
       iphi_start=nnt+3
       iphi_end=nct