[AMBER] regarding antechamber

From: Asfa Ali <asfa.iisc.gmail.com>
Date: Mon, 12 Apr 2010 11:47:11 +0530


I tried to use the following commands for antechamber:

antechamber -i prp3_RESP.log -fi gout -o prp3.prepin -fo prepi -c resp
-No error..

parmchk -i prp3.prepin -fi prepi -o prp3.frcmod -fo frcmod
Error: invalid input file format(valid: prepi, prepc, ac, mol2)!

I checked the Mailing list Archive and there they are advising to use mol2
instead of prepi format. Why so?

Then should I run the following commands instead of the above ?

antechamber -i prp3_RESP.log -fi gout -o prp3.mol2 -fo mol2 -c resp
parmchk -i prp3.mol2 -fi mol2 -o prp3.frcmod -fo frcmod

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Received on Sun Apr 11 2010 - 23:30:02 PDT
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