[gmx-users] pair of amino acid

[Amol Mungikar]

Dear Gromacs users,

I was trying to do MD on a pair of amino acids. With only LJ params and no charges, the system does not reach equilibrium. When I include the charges, the system does go to equilibrium. Is this because of highly anisotropic nature of the system. Kindly let me know if anybody has done this kind of calculations before or maybe if anybody knows of any references.
Thanks you very much for your time.

Amol
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