X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fenecalc1.F;fp=source%2Fwham%2Fsrc%2Fenecalc1.F;h=e166b97560c6b569b48156205ea4ad1d81c338cf;hb=7675ab8ec26554f2fd3f2e7e427b177254872a45;hp=01e5684412a3f81d4cb3a19d482cdbb3cfda128b;hpb=cea715862444dcb47c99e54db632e259844221b8;p=unres.git

diff --git a/source/wham/src/enecalc1.F b/source/wham/src/enecalc1.F
index 01e5684..e166b97 100644
--- a/source/wham/src/enecalc1.F
+++ b/source/wham/src/enecalc1.F
@@ -201,6 +201,10 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
              write (iout,*)
 
               errmsg_count=errmsg_count+1
+              call pdbout(indstart(me1)+iii,
+     & 1.0d0/(1.987D-3*beta_h(ib,ipar)),
+     &energia(0),eini,0.0d0,0.0d0)
+              call enerprint(energia(0),fT)
               if (errmsg_count.gt.maxerrmsg_count) 
      &          write (iout,*) "Too many warning messages"
               if (einicheck.gt.1) then
@@ -789,7 +793,8 @@ c------------------------------------------------------------------------------
       enddo
       do j=nnt,nct
         itj=itype(j)
-        if (itype(j).ne.10 .and. (vbld(nres+j)-dsc(itj)).gt.2.0d0) then
+        if (itype(j).ne.10 .and.(vbld(nres+j)-dsc(iabs(itj))).gt.2.0d0) 
+     & then
           if (iprint.gt.0) 
      &    write (iout,*) "Bad CA-SC bond length",j," ",vbld(nres+j),
      &     " for conformation",ii