Re: [AMBER] Question of units

From: James Kress <jimkress_58.kressworks.org>
Date: Mon, 2 Mar 2020 21:47:26 -0500

Thank you!

Jim

James Kress Ph.D., President
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-----Original Message-----
From: David A Case <david.case.rutgers.edu>
Sent: Monday, March 02, 2020 9:36 PM
To: jimkress_58.kressworks.org; AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] Question of units

On Mon, Mar 02, 2020, James Kress wrote:

>Does anyone know the units for the ACOEF and BCOEF LJ parameters in prmtop?

Amber uses energy units of kcal/mol and distance units of Ang.

So ACOEFF is (kcal/mol)(┼^12) and BCOEF is (kcal/mol)(┼^6).

[Someone will no doubt correct me if this is is wrong....]

...dac


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Received on Mon Mar 02 2020 - 19:00:02 PST
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