[gmx-users] a small bug?
Mark.Abraham at anu.edu.au
Thu Dec 21 04:57:22 CET 2006
Mu Yuguang (Dr) wrote:
> Hi all
> We find that in mdp file, if it is written in this way:
> ewald_rtol = 1e-5
> in fact it is the default value. But grompp cannot recognize it, finally
> in log file output it will appear:
> ewald_rtol = 0
> And the simulation box will explode.
> But if it is written in this way:
> ewald_rtol = 0.00001
> everything is fine.
Nah... "ewald_rtol = 1e-5" works fine. Check for typos, line-ending
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