|
Gromacs command line option |
Gromita button |
|
-s |
Run Input file |
|
-o |
Output trajectory file |
|
-x |
Keep coordinates in compressed trajectory file |
|
-c |
Output structure file |
|
-e |
Output energy file |
|
-g |
Create log file |
|
-dgdl |
dgdl |
|
-field |
xvgr/xmgr file |
|
-table |
User-defined potential functions |
|
-tablep |
User-defined pair interactions |
|
-rerun |
Rerun from trajectory file |
|
-tpi |
xvgr/xmgr file |
|
-ei |
Essential dynamics sampling |
|
-eo |
Essential dynamics output |
|
-j |
Coupling |
|
-jo |
Coupling |
|
-ffout |
xvgr/xmgr file |
|
-devout |
xvgr/xmgr file |
|
-runav |
xvgr/xmgr file |
|
-mtx |
Hessian matrix |
|
-dn |
Index file |
|
-h |
Gromacs help |
|
-nice |
Set nice level |
|
-deffnm |
Set the default filename for all file options |
|
-xvgr |
xmgrace output |
|
-v |
Verbose |
|
-compact |
Write a compact log file |
|
-replex |
Replica exchange |
|
-reseed |
Random seed |
|
-glas |
Glass simulation |
|
-ionize |
X-Ray bombardment |
|
-cpi |
Input checkpoint file |
|
-cpo |
Output checkpoint file |
|
-tableb |
Bonded functions |
|
-tpid |
xvgr/xmgr file |
|
-px |
xvgr/xmgr file |
|
-pf |
xvgr/xmgr file |
|
-pd |
Particle decomposition |
|
-dd |
Domain decomposition grid |
|
-npme |
Separate nodes for PME |
|
-ddorder |
DD node order |
|
-ddcheck |
Check for all bonded interactions with DD |
|
-rdd |
Maximum distance for bonded interactions with DD (nm) |
|
-rcon |
Maximum distance for P-LINCS (nm) |
|
-dlb |
Dynamic load balancing (with DD) |
|
-dds |
Minimum allowed dlb scaling of DD cell size |
|
-sum |
Sum energies at every step |
|
-seppot |
Separate V and dVdl in log file(s) |
|
-pforce |
Print larger forces (KJ/mol nm) |
|
-reprod |
Avoid optimizations affecting binary reproducibility |
|
-cpt |
Checkpoint interval (min) |
|
-append |
Append to previous output files when restarting from checkpoint |
|
-maxh |
Terminate (hours) |
|
-multi |
Multiple simulations in parallel |
|
-addpart |
Add simulation part numbers |
|
-quiet |
Quiet |