On 16/01/2011 8:43 PM, leila separdar wrote:
I managed to run my simulation but which kind of coulomtype can I use
except PME?
Do you have charges? If so, follow standard practice in the literature
for treating them.
also I get different averages for kinetic and potential energies than
before reducing units I think these numbers must be the same because
E*=E/epsilon (epsilon is about 0.9977) for argon. could u please help
me about this issue?( I have reduced box size, dt, C6=4 , C12=4,
mass=1 and temperature. before reducing temperature is 300 and after
reducing it is 2.5)
Write out the equations in a form such that the values you must input
into GROMACS can be clearly identified. Anything else is a recipe for
trouble, unless you're following published literature.
Mark
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