Re: [AMBER] solvent-solute interaction energy

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Tue, 8 Jun 2010 16:50:09 -0700

> 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..


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Received on Tue Jun 08 2010 - 17:00:03 PDT
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