Hi all,
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:
condition 1: if the two atoms are separated by four or more bonds i use
attractive LJ potential.
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:
E(rep)= epsilon (sigma/rij)^12
Please let me know how I can implement this in Gromacs.
Thanks and Regards,
Mohan
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
