VMD-L Mailing List

From: Tristan Croll (tristan.croll_at_qut.edu.au)
Date: Wed Oct 28 2015 - 20:25:55 CDT

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Hi all,

Just looking for input on how difficult it would be to adapt the fftk to work with Terachem rather than Gaussian? At a naïve glance it looks like a relatively simple case of changing the QM input files and output parsers...

Thanks,

Tristan

• Next message: Eric Schibli: "Molefacture & Six-Character Atom Types"
• Previous message: Payal Chatterjee: "Re: Re: namd-l: Including two parameters for protein-ligand simulation"
• Next in thread: Mayne, Christopher G: "Re: fftk using Terachem?"
• Reply: Mayne, Christopher G: "Re: fftk using Terachem?"
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