Sam,
I'm not sure if I understood your question correctly:
antechamber is capable of reading in and using externally created atomic
charges.
The way, however, you generate those charges may differ. A common way is
to use Gaussian as QM tool for the ESP generation, and its output files
then can be used as input for RESP charge derivation via antechamber.
But one can separate the steps, of course, i.e. compute the ESP with a
different QM program and use a different tool for the RESP charge
derivation.
In addition to Karl's suggestion:
A somehow hybrid approach without local software installation would be
the use of the RED server:
https://upjv.q4md-forcefieldtools.org/REDServer-Development/
There, you can upload a structure, potentially geometry-optimize it via
Gaussian, compute the ESP at a given level of theory, and derive atomic
charges for your system (in fact, you may also derive a complete force
field description for your system, but atomic charges alone would work,
too). These RESP charges you could then import into your system.
Best regards,
Anselm
Am 09.11.2021 um 17:43 schrieb Sam Walsworth (Researcher):
> 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
> Sam
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Received on Wed Nov 10 2021 - 03:30:02 PST
