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