AMBER Archive (2007)

Subject: Re: AMBER: Criteria for classical md being OK to move to QM-MM

From: Gustavo Seabra (gustavo.seabra_at_gmail.com)
Date: Wed Aug 29 2007 - 13:13:05 CDT

> After 150ps of the latter, I observe (perl script & xmgrace) constant TEMP PRES
> VOLUME DENSITY EPTOT ETOT

If everything is constant, and (visually) your system looks OK, my
guess is that you can now turn on QM...

> Are somewhere guidelines how to interpret xmgrace plots for summary_TSOLVENT
> summary_TSOLUTE?

I really don't know what that is :-S.

Gustavo.
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