Re: [AMBER] help in force field

From: David A Case <>
Date: Wed, 14 Jan 2015 11:03:59 -0500

On Wed, Jan 14, 2015, Robin Jain wrote:

> which force field is suitable for MD study of a simple ketonic organic
> molecule in solvent like ethanol. How we can choose a specific potential to
> account for solute-solute, solvent-solvent and solute-solvent intercations?

For Amber, your only pre-built choice is GAFF (general Amber force field).
You can either use that as-is, or consider it a first guess, and do further
force-field refinements (based on things like densities, or properties of your
solute.) A lot depends on how rigid or floppy your "simple" organic molecule
is, and on what you are hoping to learn from the simulation.


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Received on Wed Jan 14 2015 - 08:30:02 PST
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