[gmx-users] average structure
larifsofiene
larifsofiene at gmail.com
Mon Oct 31 09:39:45 CET 2011
Greeting
i'm doing a MD simulation for a monomeric protein over 10 ns, my
question is :
* for my MD how do i know that it has equilibrated and suitable for
study ?,is it RMSD , Radius of gyration and potential energy stability
enough ? OR should i look for other parameters and do multiple
simulation with the same results ?
* for simulation structure study should i use an average structure
(g_covar or grmsf) OR should i use the last trajectory from the
simulation (the 10 th ns trajectory )
*if i use average structure should i delete hydrogen before looking for
hydrogen bonds ?,because average structure with it's original H give
abnormal H bonds.
Thanks very much :)
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