Multiple CustomNonbondedForce

The functionality of OpenMM will (eventually) include everything that one would need to run modern molecular simulation.
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Robin Singh
Posts: 11
Joined: Mon Jun 19, 2023 12:25 am

Multiple CustomNonbondedForce

Post by Robin Singh » Fri Aug 25, 2023 5:59 am

Hello Peter,

Reading your answers to some of the previously asked questions, I came to know that more than one CustomNonbondedForce can be added to the system. But when I was added 2 CustomNonbondedForces in my forcefield (.xml) file and ran the calculations. I got the following error:

openmm.OpenMMException: CustomNonbondedForce: Multiple exclusions are specified for particles 110 and 111

I did not specify any exclusion but still I am getting this error.

Can you please let me know what could be the reason for this error and the correct way to add more than one CustomNonbondedForce as I was looking but could not find anything related to it in the documentation.

Regards,
Robin Singh
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Peter Eastman
Posts: 2588
Joined: Thu Aug 09, 2007 1:25 pm

Re: Multiple CustomNonbondedForce

Post by Peter Eastman » Fri Aug 25, 2023 8:44 am

This error is unrelated to having multiple CustomNonbondedForces. It means a single CustomNonbondedForce has had multiple exclusions added to it for the same pair of particles.
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