Moeed wrote:
Dear Justin,
1- Could you please check if I have grouped atoms properly? Lastly, I
could generate the tpr file for PR step. Since I am getting segmentation
fault in the next step I though maybe there is sth wring with charge
groups..
I don't know how your labeling is set up.
Dear Justin,
1- Could you please check if I have grouped atoms properly? Lastly, I could
generate the tpr file for PR step. Since I am getting segmentation fault in
the next step I though maybe there is sth wring with charge groups..
However, I have a funda,mental question. I am to compute intera
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