Hi Dear,
We got this message when we did mm-pbsa although= we downloaded the bugfix
script for Amber 10 and the problem still e= xisted.Would you please let me
know the solution?
Use of uninitialized value in multiplication (*) at /usr/local/amber10/ src/mm_pbsa/mm_pbsa_statistics.pm line 1423.
Use of uninitialized value in multiplication (*) at /usr/local/ambe r10/src/mm_pbsa/mm_pbsa_statistics.pm line 1542.
Regard= s,
Dima
-----amber-bounces.amberm= d.org wrote: -----
To: "'AMBER Mailing List'" <amber.ambermd.org>
From: "= Ross Walker" <ross.rosswalker.co.uk>
Sent by: amber-bounces.amberm= d.org
Date: 04/09/2010 12:54AM
Subject: RE: [AMBER] multiconformation= al RESP fitting with antechamber
Hi Miranda,
I was not aware tha= t antechamber can do multiple conformational fits, or
even multi-orienta= tional 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.
[1]
http://q4md-forcefieldtools.org/RED/=
All the best
Ross
> -----Original Message-----
= > From: amber-bounces.ambermd.org [[2]mailto:amber-bounces.ambermd.org]
On
> Beh= alf Of Yi Shang
> Sent: Thursday, April 08, 2010 12:28 PM
> To:= amber.ambermd.org
> Subject: [AMBER] multiconformational RESP fittin= g with antechamber
>
> Dear All,
> Single conformational= RESP fitting was done nicely with antechamber
> using
> comman= d 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-c= onformational RESP
> fitting is doable directly using antechamber. Ho= wever, it says the
> following: "Starting with Amber 10, the program = (respgen, a program
> called
> by antechamber) supports a singl= e 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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F= _________________
AMBER mailing listAMBER.ambermd.org
[3]
http://lists.ambermd.org/mailman/listinfo/amber<= BR>
References
1. 3D"
http://q4md-fo=/
2. 3D"mailto:amber-bounces.amber 3. 3D"
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Received on Fri Apr 09 2010 - 10:00:04 PDT
