AMBER Archive (2009)

Subject: [AMBER] Van der Waals and electrostatic Forces

From: Frank X. Vázquez (fxv_at_umich.edu)
Date: Tue Dec 22 2009 - 11:42:33 CST

Hello Amber Users,

I would like to output the Van der Waals and electrostatic forces for
every atom using Sander. Because I need the forces at every time step, I
would like to just have Sander write the forces I need to a file for
processing later. Could somebody please tell me where I can find the Van
de Waals and and electrostatic force calculations, and what array would
I need to write to file? Also, can I use the force arrays as is, or do I
need to rearrange the values somehow?

Thank you very much for you help,
Frank X. Vázquez

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