> can Ptraj wrap a restart file... I need to create a pdb file and then load this
> into Leap to modify it and generate another configuration.
Yes, it can. But notice you will lose the velocity information though,
which ptraj does not keep. But that should not be a problem since you
seem to want the output as a pdb file, anyways.
Gustavo.
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Received on Wed Jul 02 2008 - 06:07:23 PDT
