[gmx-users] Optimizing system size by moving from rectangular to hexagonal cells
baaden at smplinux.de
Fri Jun 25 09:13:26 CEST 2010
Trying to optimize some simulation systems, I noticed that I could
actually gain quite some degrees of freedom by changing the xy
dimension of my simulation system from square/rectangular to hexagonal.
I wonder how one would do that in order to preserve at best the
properties of an already equilibrated system with a rectangular
xy-plane. Can Gromacs simply "cut" a hexagonal patch out of a periodic
simulation box with rectangular geometry?
Which tool would one use for this task? Editconf, with options eg
-c -box a b c -angles 120 120 90 ?
Thank you very much in advance,
Dr. Marc Baaden - Institut de Biologie Physico-Chimique, Paris
mailto:baaden at smplinux.de - http://www.baaden.ibpc.fr
FAX: +33 15841 5026 - Tel: +33 15841 5176 ou +33 609 843217
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