[gmx-users] Re: Extending the simulation
Mark.Abraham at anu.edu.au
Fri Feb 11 12:34:36 CET 2011
On 11/02/2011 8:10 PM, bharat gupta wrote:
> I extended by 3ns simulation by 2 more ns ... i.e total 5 ns but the
> .xtc file shows only the 3ns trajectories and after checking the
> md.log file , its showing that it completed those 2 ns steps also...
> then how can I get the trajectory for those 2ns ... I used the
> following commands for extending the simulation ...
> tpbconv -s previous.tpr -extend timetoextendby -o next.tpr
> mdrun -s next.tpr -cpi previous.cpt
I do not understand how the next.log can show "that it completed those 2
ns steps also".
The old .xtc files will probably have been renamed. Exactly what name
varies with GROMACS version.
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