[AMBER] Issue Lennard jones interaction

From: Loic ETHEVE <loic.etheve.ibcp.fr>
Date: Sat, 13 Jun 2015 11:01:33 +0200

Hi all,

I encounter an issue when i do energy calculation between water and
amino acid/dna.
In general it affects negative amino acid (ASP/GLU). For these residus,
lennard jones energy is often positive (between 2 and 6 kcal/mol) and
electrostatic is very favorable so there is a physic issue with water

Some of my colleague observe the same phenomenon using Gromacs.

Does someone observe that or is this phenomenon already know in force
field ?


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Received on Sat Jun 13 2015 - 02:30:03 PDT
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