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AMBER Archive (2004)Subject: Re: AMBER: extracting energy from trajector?
From: David Smith (David.Smith_at_irb.hr)
Hi Murat,
> checkin.pl -dir DIR NAME NAME.pdb.*
Here NAME is tag. Perhaps less confusing would be:
checkin.pl -dir DIR TAG NAME.pdb.*
The NAME and TAG do not have to be the same (I just usually make them
Then:
cd DIR
ensrun.pl -set etot TAG enerAmber.pl -par
or simply
ensrun.pl -set etot TAG enerAmber.pl (at least until you get it running)
The TAG of the ensemble you want to run on here has to be the same one
I have a vague memory that you may have been using numbers for TAG and
Hope this helps.
David.
-- 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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