Re: [AMBER] MMPBSA.py CalcError on ligand contribution only

From: Jason Swails <jason.swails.gmail.com>
Date: Thu, 25 Aug 2016 20:19:27 -0400

On Thu, Aug 25, 2016 at 3:51 PM, Leandro Bortot <leandro.obt.gmail.com>
wrote:

> Thank you for your suggestion, Jason.
>
> At the end of the file there was an informative "Requested charges to be
> read in, but found none". I revised my topology creation scheme (I'm using
> gromacs to run the MD simulations and AMBER for MM/PBSA, so I have to
> convert some files.) and the ligand charge information was indeed missing.
>

‚ÄčOut of curiosity, how are you converting GROMACS to AMBER?

Thanks,
Jason

-- 
Jason M. Swails
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Received on Thu Aug 25 2016 - 17:30:02 PDT
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