[gmx-users] COMB ED

[Anton Feenstra]

Ruben Martinez Buey wrote:
> I can project now the two separate trajectories onto the comb eigenvectors, but,
> how can I see the average projections of the MD simulation time frames of the
> separate gtp and gdp MD trajectories onto the eigenvectors calculated from the
> combined trajectory?

It fairly simple, you use the eigenvalues, -vectors and average structure
obtained from the g_covar analysis on the combined trajectories (i.e. the
corresponding eigenvec.trr, eigenval.xvg and average.pdb), and then using
g_anaeig project each of the two individual trajectories separately. The
average projection would be the same as the average structure of a
trajectory, so I don't see what you'd want with that.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
|             | "If You See Me Getting High, Knock Me Down"           |
|             | (Red Hot Chili Peppers)                               |
|_____________|_______________________________________________________|