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
that way)
Then:
cd DIR
ensrun.pl -set etot TAG enerAmber.pl -par
param=ff99,gb=tc,gbsa=1,cut=0,gbeps=78.5
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
that you used when you checked in the ensemble.
I have a vague memory that you may have been using numbers for TAG and
NAME before. This could be your problem. Best to use letters.
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
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Thu Dec 02 2004 - 21:53:00 PST
