From: Brian Radak (bradak_at_anl.gov)
Date: Sun Jan 08 2017 - 18:59:15 CST
So long as your cutoff values work out correctly, it should probably be
fine - try it!
You might consider having multiple unit cells in the primary image -
that will avoid symmetry artifacts and probably help with scaling.
On 01/06/2017 08:29 PM, 小澤友 wrote:
> I'm trying to simulate a organometallic crystal. The unit cell size is...
> cellBasisVector1 6.021 0.000 0.000
> cellBasisVector2 -1.942 8.863 0.000
> cellBasisVector3 -2.276 -2.967 10.822
> Can I simulate that a small cell in NAMD?
> Thanks in advance,
-- Brian Radak Postdoctoral Appointee Leadership Computing Facility Argonne National Laboratory 9700 South Cass Avenue, Bldg. 240 Argonne, IL 60439-4854 (630) 252-8643 brian.radak_at_anl.gov
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