Re: AMBER: How can i use AMBER with CHARMM forcefield parameter?

From: David A. Case <>
Date: Thu, 6 Jan 2005 06:23:44 -0800

On Mon, Jan 03, 2005, ?????? wrote:
> "I would strongly recommend to use the CHARMM
> forcefield parameters for lipids (you can switch some
> compile time options in the amber code to allow for
> the full CHARMM type forcefield, I can speak only for
> AMBER 4.1,
> I haven't got the later versions)."

This was an embryonic project that was never really completed. You can
look for the "#ifdef CHARMM" items in the sander code, and turn them on.
Also look at amber8/dat/charmmff_in_amber/0README for additional information.

But this still needs work; maybe someone will decide to complete it.

There is an alternate pathway that has some momentum behind it: to convert
CHARMM psf files to Amber format. This would require you to be able to
create the CHARMM psf file in the first place, and also is not yet completed.

Volunteers?....good luck...dac

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Received on Thu Jan 06 2005 - 14:53:00 PST
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