[gmx-users] Protein-ligand interaction calculation

michael zhenin mikelj25 at gmail.com
Fri Sep 11 15:46:28 CEST 2015


Hello,

I have simulated (REMD simulation) a protein complexed with a ligand and
wanted to know if there is any option for calculating the non bonded
energies between the protein and the ligand (throughout the entire
simulation).

Thanks you in advance,

Michael.


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