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]
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu Jan 29 2015 - 06:30:03 PST
