AMBER Archive (2003)

Subject: Re: AMBER: sander output

From: David A. Case (case_at_scripps.edu)
Date: Thu Dec 04 2003 - 18:51:03 CST

On Thu, Dec 04, 2003, Dave S Walker wrote:
>
> So, I've managed to route (what I think is) the force array, F, into the
> velocity output file (when ntwv>0) prior to getting them replaced by the
> "old" positions (step 3 in runmd.f). Is it safe to assume that the units
> for these values are based on the internal units, kcal/(mol x angstroms)?

yes...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
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