[gmx-users] Simple LJ system

Jeff Armstrong j.armstrong at imperial.ac.uk
Mon Mar 5 11:41:04 CET 2012

I have literally just started using gromacs and hopefully have a pretty 
straight forward question. Firstly I am interested in simulating a 
binary Lennard-jones system with arbitrary choices of parameters (i.e. I 
may choose the epsilon and sigma). If someone could summarise what 
ingredients I would need for this it would be greatly appreciated. My 
current understanding of topology files and .itp files is fairly limited 
so a comprehensive reply will be very much appreciated.

Thank you in advance, Jeff Armstrong

Jeff Armstrong
Department of Chemistry, Imperial College, SW7 2AZ, London, United Kingdom

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