[gmx-users] Extending Simulations

HANNIBAL LECTER hanniballecter13 at gmail.com
Wed Jun 26 22:12:35 CEST 2013

It is not very clear as to what you are trying to do? If you have the final
coordinates and velocities from a previous simulation, I would recommend
start a simulation using the .gro file and ensuring that you have
gen-vel=no in the .mdp file.

If you have a well-equilibrated system, then the properties should not vary
much. On similar lines, you can stitch multiple .edr files using eneconv.

On Wed, Jun 26, 2013 at 3:54 PM, Neha <nshafique at wesleyan.edu> wrote:

> Hi everybody,
> I have a question that relates to reproducibility in Gromacs. If I have a
> .cpt file from a previous simulation and use that for two simulations using
> tpbconv, how similar should the temperature graphs etc be? When I use the
> .edr files to plot various properties, there is significant difference
> between the two graphs and I am not sure how much is acceptable or
> expected.
> Along the same lines, is there any way to get exactly (or as close as
> possible) same trajectories etc that I am missing out on? I am passing the
> .cpt file to mdrun but are there other niggling details I should take into
> consideration?
> Thank you!
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