[gmx-users] program halted

Choon Peng cpchng at bii.a-star.edu.sg
Sun Feb 27 07:46:11 CET 2005

Hi Shailza,

  You can use tpbconv:
tpbconv -f traj.trr -s topol.tpr -e ener.edr -extend 4000

This will create a new tpr file for continuing your simulation
for 4ns. Note that for parallel runs the same number of cpus
must be used.
But if your initial mdp file specified 5ns but run stopped at 1ns
for some reason, you can get a tpr file that can continue the run
without the "-extend" flag.

Energy file supplied will help in maintaining accuracy
for NPT runs. Option "-e" available for v3.2.x.

See GROMACS documentation pages for more details.


Mr. Choon-Peng CHNG
Research Associate
Computational Biology Group
BioInformatics Institute, BMSI
30 Biopolis Street, #07-01 Matrix, Singapore 138671.
DID: +65 6478 8301; Fax: +65 6478 9047

On Sun, 27 Feb 2005, shailza singh wrote:

> hi all,
> i am a new user to GROMACS.Can anybody tell me as to
> how to continue a MDrun that has been halted after
> 1ns.I want to do it for 4ns.(full MD run)
> thanks in advance
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