[gmx-users] extend simulation without tpbconv
Mark.Abraham at anu.edu.au
Fri Oct 21 16:05:54 CEST 2011
On 21/10/2011 10:49 PM, Chandan Choudhury wrote:
> Hi gmx-users,
> Is it possible to extend a simulation with change in the output
> control parameter (nstxtcout)?
Yes, but not with tpbconv. Take your original .mdp file, change what you
want, invoke grompp the same way. You can either give the checkpoint
file to grompp -t or to mdrun -cpi depending what you are doing.
> I am aware of that tpbconv can extend a simulation with the same
> output controls as in the input tpr file.
> Chandan kumar Choudhury
> NCL, Pune
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