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readpdb correction
[unres.git]
/
source
/
wham
/
src-HCD-5D
/
enecalc1.F
diff --git
a/source/wham/src-HCD-5D/enecalc1.F
b/source/wham/src-HCD-5D/enecalc1.F
index
69564ad
..
f037ae8
100644
(file)
--- a/
source/wham/src-HCD-5D/enecalc1.F
+++ b/
source/wham/src-HCD-5D/enecalc1.F
@@
-173,7
+173,8
@@
c temp=1.0d0/(beta_h(ib,ipar)*1.987D-3)
c write (iout,*) "temp", temp
c call pdbout(i,temp,energia(0),energia(0),0.0d0,0.0d0)
#endif
c write (iout,*) "temp", temp
c call pdbout(i,temp,energia(0),energia(0),0.0d0,0.0d0)
#endif
- if (energia(0).ge.1.0d20) then
+ if (isnan(energia(0)) .or. energia(1).ge.1.0d20
+ & .or. energia(0).ge.1.0d20) then
write (iout,*) "NaNs detected in some of the energy",
& " components for conformation",ii+1
write (iout,*) "The Cartesian geometry is:"
write (iout,*) "NaNs detected in some of the energy",
& " components for conformation",ii+1
write (iout,*) "The Cartesian geometry is:"