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 

-- 

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