AMBER Archive (2005)

Subject: Re: AMBER: TI with electrostatic decoupling at sander

From: David A. Case (case_at_scripps.edu)
Date: Thu Jan 27 2005 - 19:27:10 CST

On Thu, Jan 27, 2005, yipinl_at_umich.edu wrote:
>
>
> Would you please tell me why in production runs we need to run in a constant
> volume condition, but not a constant pressure condition as in the equlibration
> condition?

This is just a matter of taste; constant volume runs are a little faster on
parallel machines than constant pressure runs. You could use NTP for the
"production" job as well, if you wish.

...dac

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