[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