Re: [AMBER] N-Methylacetamide-molecule-force field

From: FyD <fyd.q4md-forcefieldtools.org>
Date: Wed, 26 Dec 2012 16:40:37 +0100

Dear Subrata,

> How can we used NMA (*N*-*Methylacetamide) *molecule in AMBER force filed?
>
> Which force field we can use ?
> and the cited paper for NMA ?

You can find NMA in R.E.DD.B.:

http://q4md-forcefieldtools.org/REDDB/download.php

Search project(s) by
-- R.E.DD.B. code (if known)
-- Molecule keyword
-- Molecule name x
-- Author lastname
-- Theory level/Basis set
          Text N-methylacetamide

Search... [Done]
Result(s) for search by Molecule name N-methylacetamide

Project name N-Methylacetamide
Project code W-20 (conformation cis)
http://q4md-forcefieldtools.org/REDDB/projects/W-20/

Project name N-Methylacetamide
Project code W-21 (conformation trans)
http://q4md-forcefieldtools.org/REDDB/projects/W-21/

Project name N-Methylacetamide
Project code W-22 (conformations cis & trans)
http://q4md-forcefieldtools.org/REDDB/projects/W-22/

I would use the last adaptation of the Cornell et al. force field.

regards, Francois



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Received on Wed Dec 26 2012 - 08:00:03 PST