X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fenecalc1.F;h=c4f1f45a796694aa465d598c085e714a02b922e0;hb=d18458ebff864e886a174bdd6c1db0dd4bebda72;hp=ab0a40869b4b9dc6ac613f8adba9a673982a4fe4;hpb=1ac9b644baeb2f04b76a31f6029697761913cd65;p=unres.git

diff --git a/source/wham/src-M/enecalc1.F b/source/wham/src-M/enecalc1.F
index ab0a408..c4f1f45 100644
--- 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)