Hi, I was wondering if there is any way to: 1) COMM removal in a specific dimension just life freezedim. e.g. I want COMM removal in y-direction only. 2) Get WCA potential by setting [vdw-type: Shift] and [rvdw=2^(1/6)*sigma]; As in WCA the repulsive part of LJ is retained by setting the cutoff radius as 2^(1/6)*sigma and shifting it by epsilon. If not, can I get some literature/reference on how VdW's is implemented in GROMACS including the role of rvdw-switch.
Thanks, Manik -- _________________ HAPAX LEGOMENA
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