changes in wham

diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90
index c37e8a5..eed8a11 100644 (file)
--- a/source/unres/io_config.F90
+++ b/source/unres/io_config.F90
@@ -4585,6 +4585,7 @@
 !      enddo
       buff_shield=1.0d0
       endif
+      itime_mat=0
       return
       end subroutine read_control
 !-----------------------------------------------------------------------------

diff --git a/source/wham/io_wham.F90 b/source/wham/io_wham.F90
index b96b816..97b74d1 100644 (file)
--- a/source/wham/io_wham.F90
+++ b/source/wham/io_wham.F90
@@ -417,7 +417,7 @@
       integer :: i,j,ichir1,ichir2,k,l,m,kk,ii,mm,junk,lll,ll,llll,n,jj
       integer :: nlobi,iblock,maxinter,iscprol,ncatprotparm
       character*3 string
-
+      
 !
 ! Body
 !
@@ -429,6 +429,7 @@
       vbl=3.8D0
       vblinv=1.0D0/vbl
       vblinv2=vblinv*vblinv
+      itime_mat=0
 #ifndef CLUSTER
       call card_concat(controlcard,.true.)
       wname(4)="WCORRH"
@@ -3010,7 +3011,7 @@ allocate(ww(max_eneW))
       subroutine read_general_data(*)
 
       use control_data, only:indpdb,symetr,r_cut_ele,rlamb_ele,ions,&
-          scelemode,TUBEmode,tor_mode
+          scelemode,TUBEmode,tor_mode,energy_dec
          
       use energy_data, only:distchainmax,tubeR0,tubecenter
       use geometry_data, only:boxxsize,boxysize,boxzsize,bordtubetop,&
@@ -3094,6 +3095,7 @@ allocate(ww(max_eneW))
       call reada(controlcard,'BOXX',boxxsize,100.0d0)
       call reada(controlcard,'BOXY',boxysize,100.0d0)
       call reada(controlcard,'BOXZ',boxzsize,100.0d0)
+      energy_dec=(index(controlcard,'ENERGY_DEC').gt.0)
       call readi(controlcard,"SCELEMODE",scelemode,0)
       call readi(controlcard,"OLDION",oldion,0)
 
@@ -3116,7 +3118,7 @@ allocate(ww(max_eneW))
        buftubetop=bordtubetop-tubebufthick
       endif
       ions=index(controlcard,"IONS").gt.0
-      call reada(controlcard,"R_CUT_ELE",r_cut_ele,15.0d0)
+      call reada(controlcard,"R_CUT_ELE",r_cut_ele,25.0d0)
       call reada(controlcard,"LAMBDA_ELE",rlamb_ele,0.3d0)
       write(iout,*) "R_CUT_ELE=",r_cut_ele
       check_conf=index(controlcard,"NO_CHECK_CONF").eq.0