Re: Using CHARMM Compatible Amber Parameters

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Thu Oct 20 2011 - 11:34:33 CDT

On Wed, Oct 19, 2011 at 9:10 PM, Ehsan Ban <ehsan.ban_at_gmail.com> wrote:
> Hi Everyone,
> I'm trying to use CHARMM compatible Amber parameters to simulate dsdna from:
> http://www.chpc.utah.edu/~cheatham/software.html
> Because Amber and CHARMM use different values to convert charge values to
> kcal/mol changes should be made to CHARMM program's pref.dat to work with
> these parameter files. Does anyone know how to get around this in NAMD?

how can this be?

the unit of charge (1 elementary charge) and the unit of length (1 angstrom) is
apparently the same in both codes and since you want the same unit of energy
(kcal/mol) you have to get the same result in both cases. is there something
that i am missing here?

axel.

> Regards
> Ehsan Ban
> Rensselaer Polytechnic Institute

-- 
Dr. Axel Kohlmeyer
akohlmey_at_gmail.com  http://goo.gl/1wk0
Institute for Computational Molecular Science
Temple University, Philadelphia PA, USA.

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