Hi Miranda,
I was not aware that antechamber can do multiple conformational fits, or
even multi-orientational fits and I have certainly never tried it. However
the program R.E.D. is capable of doing this and more so you may want to
consider using that to do your multi-conformational runs.
http://q4md-forcefieldtools.org/RED/
All the best
Ross
> -----Original Message-----
> From: amber-bounces.ambermd.org [mailto:amber-bounces.ambermd.org] On
> Behalf Of Yi Shang
> Sent: Thursday, April 08, 2010 12:28 PM
> To: amber.ambermd.org
> Subject: [AMBER] multiconformational RESP fitting with antechamber
>
> 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!
> --
> Miranda
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Received on Thu Apr 08 2010 - 23:00:04 PDT
