X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fenecalc1.F;h=ff4588176cbbe4506899adb91389743c138021ff;hb=2acc9917f7452c3a59a242e6033bea16f846cbfe;hp=c4311533637a0a69d74435b0f9408c8139963cd7;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git

diff --git a/source/wham/src/enecalc1.F b/source/wham/src/enecalc1.F
index c431153..ff45881 100644
--- a/source/wham/src/enecalc1.F
+++ b/source/wham/src/enecalc1.F
@@ -195,6 +195,11 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
      &         iii+1,indstart(me1)+iii," T",
      &         1.0d0/(1.987D-3*beta_h(ib,ipar))
               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
@@ -725,7 +730,8 @@ 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