Re: AMBER: QM/MM simulation with SCC-DFTB

From: Gustavo Seabra <gustavo.seabra.gmail.com>
Date: Tue, 24 Apr 2007 06:48:11 -0400

wrote:
> Dear Ross!
>
> I'm going to simulate my system with SCC-DFTB, and I know that the parameters are necessary because I tried to do that with CHARMM. I have the parameter from Dr. Elstner, but I want to know how to use them. With CHARMM, I must make a file whose contents are the file names with their paths that are needed for simulation in the same directory where the simulation will be performed. In the case of AMBER, are the method and the parameter files same? If not, I want to know the method.
>
> Thanks
> Jaebeom
Hi,

The Parameter files are the same as distributed by Elstner. If you tell
him that you want to run SCC-DFTB in Amber, he'll probably give you a
tar file with all the parameter files, which are basically the same as
you (probably) already have, with the exception of the dispersion
parameters file, which is a bit different so you don't need to create a
new dispersion params file every time.

In Amber, all you have to do is to put those files into the
$AMBERHOME/dat/slko/ directory, and all should work well.

HTH,

Gustavo.
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Received on Wed Apr 25 2007 - 06:07:30 PDT
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