Add spce water with nist params subproject

mosdef-hub / reproducibility_study

Repo for data collection, discussion, etc for a MoSDeF reproducibility study.

MIT License

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Add spce water with nist params subproject #216

Closed daico007 closed 1 year ago

daico007 commented 1 year ago

Add new subproject concerning water SPCE with updated params from NIST for gromacs and lammps. @CalCraven @ramanishsingh Can y'all review the number and see if it's correct? Feel free to push to this PR any change you see fit.

ramanishsingh commented 1 year ago

The parameters in the waterSPCE_nist.xml file look correct.