Re: AMBER: extracting energy from trajector?

From: David Smith <David.Smith.irb.hr>
Date: 29 Nov 2004 17:54:53 +0100

As I recall minsteps is an option to minAmber.pl and not enerAmber.pl. I
think the default behaviour on enerAmber.pl is to set minsteps to 0
anyway. I guess that minAmber.pl with minsteps=0 would do the same thing
although I never tried it. The -log option will keep the amber outputs
so you can really see what its doing. This is usually a good idea until
you're sure how the black box is really behaving.

Good luck. 

-- 
Dr. David Smith
Division of Organic Chemistry and Biochemistry
Rudjer Boskovic Institute
Bijenicka 54
10002 Zagreb, Croatia
tel: +385-1-4561252
fax: +385-1-4561118
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Received on Mon Nov 29 2004 - 17:53:00 PST
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