Re: Water density and force output questions

From: David A. Case <>
Date: Fri, 7 Mar 2003 16:15:38 -0800

On Fri, Mar 07, 2003, 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.


David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
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Received on Sat Mar 08 2003 - 00:53:02 PST
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