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 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
