LJ Recip not included in Gromacs Energy Comparison - Githubissues

shirtsgroup / InterMol

Conversion tool for molecular simulations

MIT License

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LJ Recip not included in Gromacs Energy Comparison #356

Closed nabraham47 closed 5 years ago

nabraham47 commented 5 years ago

When comparing energies converting systems in GROMACS to LAMMPS we found that the 'LJ Recip.' component was not being included.

In the 'Not comparable energies' section of the output it is not listed and not included in the 'vdw total' term for GROMACS.
In the 'Comparable energy terms' it is not included in the nonbonded energy for GROMACS.
The potential energy is correct relative to GROMACS and therefore: nonbonded + bonded ≠ potential

Actual simulations were run by @mrshirts , but I can provide outputs from InterMol, GROMACS, and LAMMPS to further clarify the issue if required.