[gmx-users] how to get Eigenvectors
nahren manuel
meetnahren at yahoo.com
Fri Nov 1 04:10:35 CET 2013
Dear GMX Users,
I performed an ANM calculation at
http://ignmtest.ccbb.pitt.edu/cgi-bin/anm/anm1.cgi
It returned me eigenvectors in the following format (where the second and third column represent first and second eigenvector)
1 0.010551 -0.048553
1 -0.022038 -0.042918
1 0.107906 0.045009
2 0.007908 -0.061543
2 -0.002990 -0.054203
2 0.109087 0.062326
.
.
I tried to convert them into trr file, so that I can use them for analysis and this is where I am stuck. I converted them to PDB and I loose out on the precision of coordinates.
ATOM 1 CA LYS A 1 0.011 -0.022 0.108 1.00 10.00 C
ATOM 2 CA ILE A 2 0.008 -0.003 0.109 1.00 10.00 C
ATOM 3 CA GLU A 3 0.008 0.011 0.077 1.00 10.00 C
I added the reference structure (the structure I submitted to the server as frame 1, time 0) to the above PDB file and used g_nmtraj to get the projection. Is there a better way to get the eigenvec.trr.
The server also returns Hessian, so can I use this information to get the eigenvec.trr using g_nmeig, but I am not sure how the format of nm.mtx should be. Can someone advice me on how to proceed further.
Sincerely,
nahren
More information about the gromacs.org_gmx-users
mailing list