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g_nmeigMain Table of Contents |
VERSION 3.2.0
Sun 25 Jan 2004
| VERSION 3.2.0 |
g_nmeig calculates the eigenvectors/values of a (Hessian) matrix, which can be calculated with mdrun. The eigenvectors are written to a trajectory file (-v). The structure is written first with t=0. The eigenvectors are written as frames with the eigenvector number as timestamp. The eigenvectors can be analyzed with g_anaeig. An ensemble of structures can be generated from the eigenvectors with g_nmens.
| option | filename | type | description |
|---|---|---|---|
| -f | hessian.mtx | Input | Hessian matrix |
| -s | topol.tpr | Input | Structure+mass(db): tpr tpb tpa gro g96 pdb xml |
| -o | eigenval.xvg | Output | xvgr/xmgr file |
| -v | eigenvec.trr | Output | Full precision trajectory: trr trj |
| option | type | default | description |
|---|---|---|---|
| -[no]h | bool | no | Print help info and quit |
| -nice | int | 19 | Set the nicelevel |
| -[no]m | bool | yes | Divide elements of Hessian by product of sqrt(mass) of involved atoms prior to diagonalization. This should be used for 'Normal Modes' analysis |
| -first | int | 1 | First eigenvector to write away |
| -last | int | 100 | Last eigenvector to write away |