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forlilab / cosolvkit

CosolvKit is a versatile tool for cosolvent MD preparation and analysis
GNU Lesser General Public License v2.1
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Add repulsive forces #3

Closed nbruciaferri closed 8 months ago

nbruciaferri commented 8 months ago

Add repulsive forces using OpenMM and avoid virtual sites

nbruciaferri commented 8 months ago

Done.

Example of water-benzene mixture. No repulsive on benzene molecules: rdf_BEN_C1x_no_rep

Repulsive on benzene molecules: rdf_BEN_C1x_rep