Closed nabraham47 closed 5 years ago
When comparing energies converting systems in GROMACS to LAMMPS we found that the 'LJ Recip.' component was not being included.
Actual simulations were run by @mrshirts , but I can provide outputs from InterMol, GROMACS, and LAMMPS to further clarify the issue if required.
When comparing energies converting systems in GROMACS to LAMMPS we found that the 'LJ Recip.' component was not being included.
Actual simulations were run by @mrshirts , but I can provide outputs from InterMol, GROMACS, and LAMMPS to further clarify the issue if required.