AMBER Archive (2003)

Subject: Re: Water density and force output questions

From: David A. Case (case_at_scripps.edu)
Date: Fri Mar 07 2003 - 18:15:38 CST

On Fri, Mar 07, 2003, dianah_at_unm.edu wrote:
>
> 2. Is there a way to have FORCES, rather than energies, output,
> either during an MD run or from trajectory files after the run? We've
> looked through all the standard AMBER software, including the source
> code, and find that forces are (of course) computed during the MD
> runs, and that there are many ways to output and analyze energies, but
> are frustrated to find no standard way to write out forces. Do we
> need to modify the program (this does not seem trivial),

Why does this seem hard? At least on a single processor, you should be
able to just modify (or copy) the code that writes out coordinates and
velocities, so that it writes out forces instead.

Things would be trickier for parallel runs, since not all processors
know all of the forces.

...dac 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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