X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fenecalc1.F;h=697c31da0fa8edc91a9d48fd5f774f4c7e13e633;hb=7baaf36efbc265e029ec93a4bb1adfadfd55d7bf;hp=c4f1f45a796694aa465d598c085e714a02b922e0;hpb=49b4d93d38312bdd6e5e9c6bb845431396c9b0f5;p=unres.git

diff --git a/source/wham/src-M/enecalc1.F b/source/wham/src-M/enecalc1.F
index c4f1f45..697c31d 100644
--- a/source/wham/src-M/enecalc1.F
+++ b/source/wham/src-M/enecalc1.F
@@ -91,6 +91,11 @@
            q(nQ+1,iii+1)=rmsnat(iii+1)
          endif
          q(nQ+2,iii+1)=gyrate(iii+1)
+         if (q(nQ+1,iii+1).le.frac_cutoff) then
+           q(nQ+3,iii+1)=1.0d0
+         else
+           q(nQ+3,iii+1)=0.0d0
+         endif
 c        fT=T0*beta_h(ib,ipar)*1.987D-3
 c        ft=2.0d0/(1.0d0+1.0d0/(T0*beta_h(ib,ipar)*1.987D-3))
         if (rescale_mode.eq.1) then