Re: [AMBER] Grumpy GROMBER over a ZeroDivisionError

From: Jason Swails <jason.swails.gmail.com>
Date: Wed, 25 Aug 2021 13:07:44 -0400

As Dave mentioned, it looks like the 1-4 scaling term is either set to 0 or not set at all in the gromacs topology file.

I’ll have to check if it’s the default in case none is provided or how gromacs itself handles this scenario.

Do you know what the 1-4 scaling factors should be?

Thanks,
Jason

--
Jason M. Swails 
> On Aug 23, 2021, at 8:57 AM, David A Case <dacase.chem.rutgers.edu> wrote:
> 
> On Sun, Aug 22, 2021, Matthew Guberman-Pfeffer wrote:
>> 
>> I’m trying to use the gromber utility in ParMed, but I am getting the below
>> error message. Can you please help me troubleshoot and resolve this issue?
> 
> I'm not sure that Jason Swails (author of parmed) follows this list.  You
> might create a issue at https://github.com/ParmEd/ParmEd/issues.
> 
> You might check your gromacs topology file to see if there is a zero in
> the place where 1-4 electrostatic interaction parameters are set.
> 
> ...hope this helps...dac
> 
> 
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Received on Wed Aug 25 2021 - 10:30:02 PDT