From: Ropon-Palacios G. (biodano.geo_at_gmail.com)
Date: Thu Mar 11 2021 - 21:09:31 CST
Dear namd users,
How calculate number of ligand to placing into box with concentration of 100 mM?
And how impose repulsive forcer based into equation below with Tclforces:
LJ 12 6 E (r) = 4ε[(σ/r) − (σ/r) ]
where ε = 10−3 kJ/mol, σ = 20 Å, and r is the distance between the centers of mass of the ligands
refrence: ColDock: Concentrated Ligand Docking with All-Atom Molecular
Dynamics Simulation . 10.1021
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