[gmx-users] a small bug?

Mu Yuguang (Dr) YGMu at ntu.edu.sg
Thu Dec 21 04:16:42 CET 2006

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.

Best regards
Dr. Yuguang Mu
Assistant Professor
School of Biological Sciences
Nanyang Technological University
60 Nanyang Drive  Singapore 637551 Tel: +65-63162885 Fax: +65-67913856

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