cluster wham test homo small memory single sco

[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 c4f1f45..697c31d 100644 (file)
--- 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