[gmx-users] residue index
David van der Spoel
spoel at xray.bmc.uu.se
Fri Jan 11 14:47:41 CET 2008
> hi all,
> I want to calculate the contact in a index group by g_mdmat. However,
> the residue index is not continuous in it because this index group is a
> combination of two subunits(subunit1: residue 1-470, subunit2: residue
> 2000-2470). When I use g_mdmat, a very huge matrix is produced and a
> lot memory is needed. It is very slow to do this calculation. Does
> anyone know how to solve this problem? Is there a way to make residue
> index continuous?
Now I understand the problem. I'll fix it.
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David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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