Re: [AMBER] Lennard Jones calculation

From: case <>
Date: Sat, 19 Jun 2010 10:23:55 -0400

On Sat, Jun 12, 2010, Antonios Samiotakis wrote:

> Thank you very much for the kind explanation. My research project requires
> multiplying a three- or four-body terms to a LJ pairwise term; therefore, it
> is critical for me to understand how the indices of atoms and their x y z
> components are assigned near a pair of atoms.
> So far I have not identified the patterns in this code. Could you please
> help me? Thank you.

This is not an easy task with Amber. You might check the pmemd code, to see
if it is more transparent. Another good choice might be Tinker, whose code
is designed to be very well commented and straightforward to modify.

...good luck....dac

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Received on Sat Jun 19 2010 - 07:30:03 PDT
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