[gmx-users] PROTEIN LIGAND SIMULATION DYNAMICS

Subashini .K subashinik at hotmail.com
Sun Feb 5 18:36:06 CET 2017


Hi Gromacs users,


I am new to simulation dynamics.


On what basis do we add  water molecules to the protein ligand complex?


Should we ensure that the system is fully solvated?


Or, can we consider simulation without solvent (water molecules)?


Thanks,

Subashini.K





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