[AMBER] multiconformational RESP fitting with antechamber

From: Yi Shang <mirandaisbest.gmail.com>
Date: Thu, 8 Apr 2010 15:28:12 -0400

Dear All,
Single conformational RESP fitting was done nicely with antechamber using
command like:
`antechamber -i g98.out -fi gout -o sustiva_resp.mol2 -fo mol2 -c resp`
In Amber tools 1.3 manual it wasn't clear if multi-conformational RESP
fitting is doable directly using antechamber. However, it says the
following: "Starting with Amber 10, the program (respgen, a program called
by antechamber) supports a single molecule with one or multiple
conformations RESP fittings." I wasn't able to figure out how, with
information provided.
Could anyone that has done multi-conformational RESP fitting this way give
me some clue here?
Thank you!
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Received on Thu Apr 08 2010 - 12:30:08 PDT
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