Re: [AMBER] help in parameters

From: David Case <>
Date: Thu, 16 Feb 2017 08:11:43 -0500

On Tue, Feb 14, 2017, Robin Jain wrote:

> How could i know parameters such as Lennard Jones potential (A & B) sigma,
> Epsilon charge etc from amber prmtop, trajectory,other files.

This sort of information is contained in prmtop files, not in trajectory
files (which have only coordinates.)

The parmed program has a number of commands to help you: start parmed,
type "help" and look at commands like printLJMatrix and printLJTypes.
printDetails will get you information about charges.

....good luck....dac

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Received on Thu Feb 16 2017 - 05:30:07 PST
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