Hi,
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
Thanks..
Asfa.
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Received on Sun Apr 11 2010 - 23:30:02 PDT
