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
molecules.
Some of my colleague observe the same phenomenon using Gromacs.
Does someone observe that or is this phenomenon already know in force
field ?
Loic
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Received on Sat Jun 13 2015 - 02:30:03 PDT
