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g_nmtraj
Langue: en
Version: 370636 (fedora - 01/12/10)
Section: 1 (Commandes utilisateur)
NAME
g_nmtraj - generate a virtual trajectory from an eigenvectorVERSION 4.5
SYNOPSIS
g_nmtraj -s topol.tpr -v eigenvec.trr -o nmtraj.xtc -[no]h -[no]version -nice int -eignr string -phases string -temp real -amplitude real -nframes intDESCRIPTION
g_nmtraj generates an virtual trajectory from an eigenvector, corresponding to a harmonic cartesian oscillation around the average structure. The eigenvectors should normally be mass-weighted, but you can use non-weighted eigenvectors to generate orthogonal motions. The output frames are written as a trajectory file covering an entire period, and the first frame is the average structure. If you write the trajectory in (or convert to) PDB format you can view it directly in PyMol and also render a photorealistic movie. Motion amplitudes are calculated from the eigenvalues and a preset temperature, assuming equipartition of the energy over all modes. To make the motion clearly visible in PyMol you might want to amplify it by setting an unrealistic high temperature. However, be aware that both the linear cartesian displacements and mass weighting will lead to serious structure deformation for high amplitudes - this is is simply a limitation of the cartesian normal mode model. By default the selected eigenvector is set to 7, since the first six normal modes are the translational and rotational degrees of freedom.FILES
-s topol.tpr InputStructure+mass(db): tpr tpb tpa gro g96 pdb
-v eigenvec.trr Input
Full precision trajectory: trr trj cpt
-o nmtraj.xtc Output
Trajectory: xtc trr trj gro g96 pdb
OTHER OPTIONS
-[no]hnoPrint help info and quit
-[no]versionno
Print version info and quit
-nice int 19
Set the nicelevel
-eignr string 7
String of eigenvectors to use (first is 1)
-phases string 0.0
String of phases (default is 0.0)
-temp real 300
Temperature in Kelvin
-amplitude real 0.25
Amplitude for modes with eigenvalue=0
-nframes int 30
Number of frames to generate
SEE ALSO
gromacs(7)More information about GROMACS is available at <http://www.gromacs.org/>.
Contenus ©2006-2024 Benjamin Poulain
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