[gmx-users] Projecting conformational changes onto PCs

[Mendez Giraldez, Raul]

Dear all,

Is there any gromacs tool to project a given conformational change (i.e. the structural difference after superposing a given protein in conformation 1 onto conformation 2), on a set of already computed Principal components computed by g_covar? Or should I implement myself ? I would like to know which are the PCs that contribute the most to the the observed conformational change.

Thanks so much in advance,

Raul