Solvent model water - Githubissues

PodewitzLab / PyConSolv

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Solvent model water #27

Closed PodewitzLab closed 1 year ago

PodewitzLab commented 1 year ago

Default solvent model is SPC/E but we would like an option to change it to tip3p. There is no restart file for the equilibration.

Lapsis-glitch commented 1 year ago

Default is now changed to TIP3P, options for OPC and TIP4PEW have been added with the WaterOPC and WaterTIP4PEW keywords. see 47ca1120a8af5699965572dfdcbc96317deae4df