Re: [AMBER] CalcError on ligand contribution only

From: Jason Swails <>
Date: Thu, 25 Aug 2016 20:19:27 -0400

On Thu, Aug 25, 2016 at 3:51 PM, Leandro Bortot <>

> 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?


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