[AMBER] Using RESP charges in antechamber

From: Sam Walsworth (Researcher) <"Sam>
Date: Tue, 9 Nov 2021 16:43:17 +0000

Hello all

I'm trying to convert an organosilver complex pdb to mol2 in antechamber (prior to using leap). I'm trying to use the resp charge method (-c resp) and I have my own resp charges derived for my optimised geometries using NWChem. Antechamber however insists:

Invalid input selections: The RESP charge method requires
a Gaussian output file, i.e. -fi gout -gv 0
or a Gaussian ESP file, i.e. -fi gesp -gv 1
or a GAMESS dat file, i.e. -fi gamess.

Is it possible to use RESP charges in antechamber that were derived using different QM packages? Is it simply a case of converting my resp files into a file format that antechamber is comfortable with?

Also worth noting that I have tried to use -cf to tell antechamber the name of my resp charge file but this doesn't work either.

Thank you in advance
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Received on Tue Nov 09 2021 - 09:00:02 PST
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