wham debug off and bug fix for dtriss =0

[unres.git] / source / wham / src-M / enecalc1.F

diff --git a/source/wham/src-M/enecalc1.F b/source/wham/src-M/enecalc1.F
index ab0a408..c4f1f45 100644 (file)
--- a/source/wham/src-M/enecalc1.F
+++ b/source/wham/src-M/enecalc1.F
@@ -202,6 +202,9 @@ 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))
 c              call intout
+C          write (iout,*) "The Cartesian geometry is:"
+C          write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
+C          write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
               call pdbout(indstart(me1)+iii,
      & 1.0d0/(1.987D-3*beta_h(ib,ipar)),
      &energia(0),eini,0.0d0,0.0d0)