[gmx-users] continuation of simulation

Choon Peng cpchng at bii.a-star.edu.sg
Tue Nov 9 01:44:07 CET 2004

Dear Dinesh,

  Just to add to what Ran has said:

tpbconv -f traj.trr -s topol.tpr -e ener.edr -o tpxout.tpr -extend 6000

The "-e ener.edr" only exists in GROMACS 3.2.x and helps preserve accuracy
of runs under temperature/pressure coupling.

Use tpxout.tpr in place of topol.tpr in your MD run.

However, note that tpxout.tpr preserves whatever settings you have used for
topol.tpr, including the number of processors to be used for a parallel run.


On 11/9/04 7:49 AM, "Ran Friedman" <ran at hemi.tau.ac.il> wrote:

> Dear Dinesh,
> use tpbconv to make a new input file for your run.
> Ran.
> Dinesh Pinisetty wrote:
>> Dear users,
>>            I have simulated a system for 4ns.Now I want to continue that
>> till 10 ns.How to start from where I left and rerun the simulation for
>> extended times.
>> Thanking you,
>> Dinesh.
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