| VERSION 3.0 |
nmrun builds a Hessian matrix from single conformation. For usual Normal Modes-like calculations, make sure that the structure provided is properly energy-minimised. The generated matrix can be diagonalized by g_nmeig.
option | filename | type | description |
---|---|---|---|
-s | topol.tpr | Input | Generic run input: tpr tpb tpa |
-m | hessian.mtx | Output | Hessian matrix |
-g | nm.log | Output | Log file |
option | type | default | description |
---|---|---|---|
-[no]h | bool | no | Print help info and quit |
-[no]X | bool | no | Use dialog box GUI to edit command line options |
-nice | int | 19 | Set the nicelevel |
-np | int | 1 | Number of nodes, must be the same as used for grompp |
-[no]v | bool | no | Verbose mode |
-[no]compact | bool | yes | Write a compact log file |