AMBER Archive (2004)Subject: Re: AMBER: Fwd: NVE & polarizable force field]
From: David A. Case (case_at_scripps.edu)
Date: Sat Jan 24 2004 - 19:18:45 CST
On Sat, Jan 24, 2004, darden wrote:
> Also, Dr. Kim is right about restarts. The energy drops
> during iterations so that if you are not fully converged you are running
> at a higher energy---the Car-Parrinello method in my experience runs at an
> estimated error of ~0.05 debye compared to fully converged. However, at
> step 1 you always do a full convergence to 10^-6 debye.
But note also, you can use the dipole restart files (irstdip=1) in order
to continue with a restart without having to go back to the converged
result (and hence have the energy jump).
..dac
--
==================================================================
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
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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