Re: [AMBER] - PrmtopError: Inconsistent charge definition for atom

From: David A Case <>
Date: Wed, 16 May 2018 08:49:18 -0400

On Tue, May 15, 2018, Rodrigo Gallindo-Murillo wrote:
> The program ends with:
> raise PrmtopError('Complex natom != receptor natom + ligand natom')
> PrmtopError: Complex natom != receptor natom + ligand natom
> Exiting. All files have been retained.

Hi Rodrigo: It is somewhat characteristic of many Amber Tools that
error messages are less informative than they could be. A simple first
step would be to go to $AMBERHOME/AmberTools/src/mmpbsa_py/MMPBSA_mods
and edit the script, and around line 876. Before raising
the PrmtopError exception, print out the values of


and see if that provides some clue, compared to what you are getting by
manually looking at the files.


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Received on Wed May 16 2018 - 06:00:07 PDT
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