Hello,
I have created a 'near hard sphere potential' for a cavity to be simulated in SPCE water using L-J interaction with cavity-water as epsilon = 0.001
The thermal radius of cavity-water is needed to be 9 Ang for the purpose. For which the van der waals radius of cavity (sigma) becomes = 23 Ang.
Therefore the radius amber accepts in frcmod file (sigma*) becomes 23*2^(1/6)*(1/2) = 13 Ang.
My question is what should be the cut-off radius for potential calculation. Should that be more than sigma 23 Ang. or more than sigma* 13 Ang.?
Thanks very much.
Ashish Sangwai
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Received on Wed Apr 04 2007 - 06:07:28 PDT
