[gmx-users] protein-ligand simulation-query

Revthi Sanker revthi.sanker at yahoo.com
Fri Mar 1 15:27:38 CET 2013


Dear gromacs users,
I am performing united atom simulations  of a hydrophobic drug and its ligand with 53a6 ff. Should I instead choose an all atom force field in order to reproduce all the protein-drug interactions for accuracy?

Thank you in advance.

Regards,
Revathi



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