On Thu, 18 Dec 2014 07:41:59 -0500
David A Case <case.biomaps.rutgers.edu> wrote:
> I'm hoping someone can look into this: for me, all the pmemdTI tests
> are failing. The jobs run fine, but the final breakdown of DV/DL
> into pieces (section headed "DV/DL, AVERAGES OVER n STEPS") gives all
> zeroes.
What I have noticed is that sander14 would give me non-negative Etot and
EKtot component gradients in the "DV/DL, AVERAGES OVER n STEPS" section
in the output file. Both values are the same. With pmemd14 both are
zero (all other compnents are the same in both programs). I think EKtot
should be non-zero if I changed masses but I don't.
Cheers,
Hannes.
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Received on Tue Dec 23 2014 - 06:30:03 PST
