dongsheng zhang wrote:
Dear Mark,
Thank you for your reply. I have used gromacs before. In fact, I have built
this FF before, and using it successfully. My old computer was crashed, so I
need to do it again. The potential energies looked fine in the md.log. Even
I turn off all potentials. I still get the initial foce = nan. Could you
please give me any suggest about it?
Can't tell. You still haven't told us what you were trying to do when it
crashed. EM, MD? Did you minimize and/or equilibrate? Does this
installation run other systems?
Mark
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