[gmx-users] a small bug?

[Mu Yuguang (Dr)]

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
Yuguang
 
Dr. Yuguang Mu
Assistant Professor
School of Biological Sciences
Nanyang Technological University
60 Nanyang Drive  Singapore 637551 Tel: +65-63162885 Fax: +65-67913856
http://genome.sbs.ntu.edu.sg/Staff/YGMu/index.php