working cluster for nano parameters

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

diff --git a/source/cluster/wham/src-M/initialize_p.F b/source/cluster/wham/src-M/initialize_p.F
index 409deb0..ca96d27 100644 (file)
--- a/source/cluster/wham/src-M/initialize_p.F
+++ b/source/cluster/wham/src-M/initialize_p.F
@@ -59,6 +59,7 @@ C
       isccor=29
       jrms=30
       iliptran=60
+      itube=45
 C
 C Set default weights of the energy terms.
 C
@@ -260,12 +261,12 @@ 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","ETUBE"/
       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","WTUBE"/
       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/
@@ -516,6 +517,9 @@ C Partition local interactions
       call int_bounds(nres-3,itau_start,itau_end)
       itau_start=itau_start+3
       itau_end=itau_end+3
+      call int_bounds(nres-1,itube_start,itube_end)
+      itube_start=itube_start
+      itube_end=itube_end
       if (lprint) then 
         write (iout,*) 'Processor:',MyID,
      & ' loc_start',loc_start,' loc_end',loc_end,
@@ -541,6 +545,9 @@ C Partition local interactions
       iphi_end=nct
       itau_start=4
       itau_end=nres
+      itube_start=1
+      itube_end=nres-1
+
 #endif
       return
       end