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wham is prining energies; all "good" changes seems to be revoked improve in rmsd...
[unres.git]
/
source
/
wham
/
src-M
/
energy_p_new.F
diff --git
a/source/wham/src-M/energy_p_new.F
b/source/wham/src-M/energy_p_new.F
index
730500e
..
a57f604
100644
(file)
--- a/
source/wham/src-M/energy_p_new.F
+++ b/
source/wham/src-M/energy_p_new.F
@@
-224,11
+224,11
@@
c detecting NaNQ
#ifdef MPL
c endif
#endif
#ifdef MPL
c endif
#endif
-C#define DEBUG
+#define DEBUG
#ifdef DEBUG
call enerprint(energia,fact)
#endif
#ifdef DEBUG
call enerprint(energia,fact)
#endif
-C#undef DEBUG
+#undef DEBUG
if (calc_grad) then
C
C Sum up the components of the Cartesian gradient.
if (calc_grad) then
C
C Sum up the components of the Cartesian gradient.
@@
-2174,7
+2174,7
@@
C endif
num_conti=0
C write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
do j=ielstart(i),ielend(i)
num_conti=0
C write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
do j=ielstart(i),ielend(i)
- if (j.le.1) cycle
+ if (j.lt.1) cycle
C if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
C & .or.itype(j+2).eq.ntyp1
C &) cycle
C if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
C & .or.itype(j+2).eq.ntyp1
C &) cycle