AMBER: topology for postprocessed files?

From: <anna.schrey.gmx.de>
Date: Thu, 12 Apr 2007 11:57:28 +0200

Deas Amber community,

I would like to postprocess trajectories that way that I have to remove cetrain residues (e.g. a ligand) and calculate the energies afterwerds. The trajecotries are no problem, they can be modified that way using ptraj. But how to get the corresponding topology file? And how can I calculate the energies (e.g. E_el and E_vdw) with SANDER?

kind regards,

Anna 
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Received on Sun Apr 15 2007 - 06:07:17 PDT
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