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mosdef-hub / reproducibility_study

Repo for data collection, discussion, etc for a MoSDeF reproducibility study.
MIT License
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Updates to SPE for Foyer forcefield parameters #236

Closed CalCraven closed 1 year ago

CalCraven commented 1 year ago

According to discussion with @ramanishsingh, the parameters used for the MCCCS components were take directly from the TraPPE website instead of the Foyer forcefield if it used the TraPPE UA model (methane, benzene, pentane). Due to minor 1e-4 truncation differences in epsilon parameters specified in K (TraPPE units) and in kJ/mol (Foyer units), the resulting forcefields are different enough to show differences in a single point energy calculation.

MethaneUA _CH4 epsilon: TraPPE original is specified as 148.0K TraPPE Foyer =1.23054 kJ/mol = 148.0018969973220K

Engine FF Energy (K) Energy (kj/mol) Percentage diff w.r.t. LAMMPS
LAMMPS TraPPE_foyer - 536743.553800000 0
MCCCS-MN TraPPE_orig 64554583.8347322 536736.674124320 0.001281744
MCCCS-MN TraPPE_foyer 64555411.2663036 536743.553773189 4.99513E-09

ramanishsingh commented 1 year ago

Completed: https://github.com/mosdef-hub/reproducibility_study/blob/main/reproducibility_project/spe_subproject/workspace/707f94b30741cf2ca7f3af07b7b07978/log-spe.txt and https://github.com/mosdef-hub/reproducibility_study/blob/main/reproducibility_project/spe_subproject/workspace/4cc18d76c5f8043b0c01eab67d0ed722/log-spe.txt