X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2Finitialize_p.F;h=67643165ab5c59650e05a71d562589c4dd543d85;hb=2c3a2cc1f2c409fa34495825d2c9febd53eb630e;hp=3fe87fc1daf1ac0af859e1e919261cd6c08d5fec;hpb=47afbd51a2fba288cfba94f44b53f10f835c1f79;p=unres.git

diff --git a/source/cluster/wham/src/initialize_p.F b/source/cluster/wham/src/initialize_p.F
index 3fe87fc..6764316 100644
--- a/source/cluster/wham/src/initialize_p.F
+++ b/source/cluster/wham/src/initialize_p.F
@@ -237,7 +237,7 @@ c-------------------------------------------------------------------------
      &   "WHOMOLOGY","WDFAD","WDFAT","WDFAN","WDFAB"," "," "/
       data nprint_ene /23/
       data print_order /1,2,3,17,11,12,13,14,4,5,6,7,8,9,10,16,15,18,19,
-     &   20,21,22,23,24,25/
+     &   20,21,22,23,24,25,0,0/
       end 
 c---------------------------------------------------------------------------
       subroutine init_int_table
@@ -590,10 +590,10 @@ c      include 'COMMON.SETUP'
      &   " lim_dih",lim_dih
 #ifdef MPL
       call int_bounds(lim_odl,link_start_homo,link_end_homo)
-      call int_bounds(lim_dih-nnt+1,idihconstr_start_homo,
+      call int_bounds(lim_dih,idihconstr_start_homo,
      &  idihconstr_end_homo)
-      idihconstr_start_homo=idihconstr_start_homo+nnt-1
-      idihconstr_end_homo=idihconstr_end_homo+nnt-1
+      idihconstr_start_homo=idihconstr_start_homo+nnt-1+3
+      idihconstr_end_homo=idihconstr_end_homo+nnt-1+3
       if (me.eq.king .or. .not. out1file)
      &  write (iout,*) 'Processor',fg_rank,' CG group',kolor,
      &  ' absolute rank',MyRank,
@@ -604,8 +604,8 @@ c      include 'COMMON.SETUP'
 #else
       link_start_homo=1
       link_end_homo=lim_odl
-      idihconstr_start_homo=nnt
-      idihconstr_end_homo=lim_dih
+      idihconstr_start_homo=nnt+3
+      idihconstr_end_homo=lim_dih+nnt-1+3
       write (iout,*)
      &  ' lim_odl',lim_odl,' link_start=',link_start_homo,
      &  ' link_end',link_end_homo,' lim_dih',lim_dih,