Re: [AMBER] Regarding MCPB

From: Jason Swails <>
Date: Thu, 29 Jan 2015 09:27:06 -0500

On Thu, 2015-01-29 at 17:23 +0530, Pragya Priyadarshini wrote:
> Hi,
> I have a very basic question. I am using Amber11 could I use MCPB to
> build parameter for Fe ion.?
> Any suggestion will be highly appreciated.

First suggestion is unrelated -- upgrade to AmberTools 14. There are
many improvements and bug fixes, and Amber 11 is no longer supported.

Secondly -- the Fe ion has already been parametrized (at least in its 2+
oxidation state). As long as you load the correct ion parameters, you
don't need to generate new ones. [Note -- you need AmberTools 14 to get
access to these parameters]


Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Thu Jan 29 2015 - 06:30:03 PST
Custom Search