[gmx-users] How to determine epsilon and sigma for particle (a group of molecules)?

[Albert Sun]

Hi, Dear users,
 
I am not in chemical area and have a stupid question:
 
In order to save computer time, I want to collapse a group of molecules into a particle.
and then compute the L-J potential between particles.
 
If I known epsilon and sigma and other bond parameters  of each atom in the group of molecules, and how to find out epsilon and sigma of particle in order to calculate inter-particles potential?
 
Thanks in Advance!
 
Albert
 
 



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