[AMBER] VdW parameters in AMBER

From: Andreas Gavrielides <agavri.hotmail.com>
Date: Wed, 8 Feb 2017 16:48:12 +0000

Dear Users,

I would like a clarification in regard to the pairwise parameters used in GAFF. For the sigma (¦̉) values needed to calculate the LJ potential is it sufficient to just divide by 2^(1/6) or is it also mandatory to multiply by 2. Because if not multiplied by 2 the sigma parameters are too small and almost two times smaller than those in other AMBER force fields.

Is there an explanation as to why the parameters are smaller in GAFF?

Thank you very much in advance and good day to all.

Kind regards,

Andreas Gavrielides

Andreas Gavrielides

Doctorant au CIRIMAT-INP Toulouse

SURF Equipe


 4 All¨¦e Emile Monso BP 44362,

 31432 Toulouse Cedex 4
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Received on Wed Feb 08 2017 - 09:00:03 PST
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