spoel at xray.bmc.uu.se
Mon Sep 30 20:36:03 CEST 2002
On Mon, 2002-09-30 at 20:19, Shrivastava, Indira (NIH/NCI) wrote:
> Hi gromacs users,
> Is it possible to apply symmetry restraints to a protein during MD run?
> eg if my protein has a four-fold symmetry, would it be possible to apply
> a restrain which will maintain this symmetry during MD?
> More importantly, would it be 'correct' to do such a simulation or is it
> too biased??
It is not possible right now, although it would be good to have
something like this. It should then be possible to simulate crystals
using the assymetric unit rather than the whole unit cell.
Whether it is biased depends on your system.
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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