<div>Hi all,<br> I am using a
user defined potential to describe non-bonded interactions, which
describes attractive potential for residues separated by four or more bonds . Now I want
to describe a user defined potential(repulsive) for atoms falling with
in three
residues and which are not determined to be attractive, as I tried to elaborate below:<br><br>condition 1: if the two atoms are separated by four or more bonds i use attractive LJ potential.<br>condition 2: if two atoms are not determined to be attractive or fall with in three bonds of each other(i, i+3) then their interaction is defined by repulsive term:<br>
<br>E(rep)= epsilon (sigma/rij)^12<br></div> <div class="gmail_quote"> <br>Please let me know how I can implement this in Gromacs.<br>Thanks and Regards,<br>Mohan</div>