[gmx-developers] User-defined potential

[mustafa toprakci]

  Thanks Erik,
  What I would like to do is to prevent the atoms of a ligand to get too 
close to the atoms of the receptor when I heat the system of these two 
molecules at high temperatures (~1000 K).
  I just want to add this restraint to the non-bonded interactions. I hope 
this will prevent ligand bump to the receptor. I will be pleased if you 
show me the way to add this in Gromacs and which table to select for this 
half-harmonic term.

  Best wishes
  Mustafa