Can you send me the topology files off-list so I can look into this?
Thanks,
Jason
On Tue, Jun 25, 2013 at 12:37 PM, <eneas.usal.es> wrote:
>
> Hi everyone,
>
> Im trying to run an mmpbsa calculations with the python script. I have
> installed AmberTools 13.
>
> First, i read the tutorial from the webpage.
>
> I have my prmtop file and with cpptraj I created 3 prmtop files: complex,
> receptor and ligand (all without solvent or ions). The original one has
> both the solvan and ions.
>
> When i try to run the script, tne next message appears:
>
> mmpbsa -O -i pbsa.in -cp Acom.prmtop -rp Amac.prmtop -lp Alig.prmtop -y
> eq01.dcd
> Loading and checking parameter files for compatibility...
> PrmtopError: Inconsistent charge definition for atom 3399!
> Exiting. All files have been retained.
>
> I have opened the receptor and the complex prmtop files and check what was
> the chatge of that atom. Surprinsingly, it was the same!
>
> The atom is one of the ligand's, previously parametrized through gaff and
> charges were calculated from antechamber through resp fitting method.
>
> Any ideas of what's going on?
>
> Thank you so much.
>
> Carlos
>
>
>
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Jun 25 2013 - 10:00:05 PDT
