Intermolecular potential energy function in NAMD

From: Viswanath Pasumarthi (
Date: Fri Aug 01 2014 - 06:31:21 CDT


I'm trying to simulate the demixing process of bulk water+chloroform using
NAMD. The respective TIP3P and OPLS models use intermolecular potential
energy functions. How is it possible to define rigid monomers of water and
chloroform followed by implementation of the intermolecular potential
energy function in NAMD? I have knowledge of performing simulations using
atom-based potential energy function which uses atom-based cutoff.

Thanks in advance.

Viswanath Pasumarthi,
Senior Research Fellow,
Department of Chemical Engineering,
Indian Institute of Technology Guwahati,

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