AMBER: topology for postprocessed files?

From: <>
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,

"Feel free" - 10 GB Mailbox, 100 FreeSMS/Monat ...
Jetzt GMX TopMail testen:
The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Sun Apr 15 2007 - 06:07:17 PDT
Custom Search