Potential energy results

A "potential energy results" submission consists in enough information to completely specify the energy of the two end states in a system specification, given a specific file format version of the input files, and the version of the code used. It should be NVE, and only the potential energy is reported (velocities are not reported). Components of the potential energy should be reported whenever possible. It should be linked to a specific system configuration.

• GROMACS: a .mdp file, and the zero time .edr output to human readable format.
• DESMOND: a .cfg file, and the .ene output
• AMBER: ???
• CHARMM: ???
• LAMMPS: ???

By providing full input files, any ambiguities as to how the energies were actually generated is removed.

A REAMDE.txt accompanying these files should also include

• The exact command line options used to generate the energies, so that the process is completely repeatable
• Code version (if a non-standard release, should include commit version and date from the version control system)
• Compiler options used to compile the code (double vs. single, optimization, MPI, etc.)

Eventually, when we compare results between file formats version of the same system specification, the potential results should be consistent to within the precision allowed by the simulations.