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wham maxsym=10
[unres.git]
/
source
/
wham
/
src
/
enecalc1.F
diff --git
a/source/wham/src/enecalc1.F
b/source/wham/src/enecalc1.F
index
86caa26
..
397e0f3
100644
(file)
--- a/
source/wham/src/enecalc1.F
+++ b/
source/wham/src/enecalc1.F
@@
-183,7
+183,7
@@
c & (c(j,ires+nres),j=1,3)
c enddo
call intout
#endif
c enddo
call intout
#endif
- if (energia(0).ge.1.0d20) then
+ if (energia(0).ge.1.0d6) 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:"
@@
-217,9
+217,11
@@
c call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
& " the value read in: ",energia(0),eini," point",
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
& " the value read in: ",energia(0),eini," point",
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
+#define DEBUG
#ifdef DEBUG
call enerprint(energia(0),fT)
#endif
#ifdef DEBUG
call enerprint(energia(0),fT)
#endif
+#undef DEBUG
#ifdef DEBUG
write (iout,'(4f10.5,2i5)') 0.0,energia(0),0.0,
& 1.0d0/(beta_h(ib,ipar)*1.987D-3),
#ifdef DEBUG
write (iout,'(4f10.5,2i5)') 0.0,energia(0),0.0,
& 1.0d0/(beta_h(ib,ipar)*1.987D-3),