> i'm relatively new at all that simulatiopn stuff at all, but what about
> calculating non-bonded energies (lennard jones and coulomb interactions)
> between the different groups in your system, since you seem to be looking
> for interaction energies. in that case you might proceed as follows:
>
> in your mol dynamics's mdp file set the energygrps parameter for example like
No mol dynamics mdp file in Amber that I know of..
Bill
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Received on Tue Jun 08 2010 - 17:00:03 PDT
