[gmx-users] Saving trajectories during a dynamics run at a certain time intervals

[Anton Feenstra]

Rob Carlson wrote:

> Hi Gromacs users,
> 
> I was wondering if it is possible to start a dynamics simulation and 
> save trajectories only during a certain interval of the simulation.
> 
> For example, if I ran a simulation for 20 ns, could I start saving 
> trajectories after 15 ns has passed?

Not directly, but you could first run for 15 ns. without writing 
trajectories. mdrun will always write the final coordinates and 
velocities to your traj.trr file, and using that you can continue the 
run (using 'grompp -t traj.trr') with output options (in your .mdp file) 
set differently.


-- 
Groetjes,

Anton

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|  _   _  ___,| K. Anton Feenstra                                     |
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