[gmx-users] a small bug?

Mu Yuguang (Dr) YGMu at ntu.edu.sg
Thu Dec 21 05:20:29 CET 2006

Yes, you are right. It's a typo: l instead of 1.

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

-----Original Message-----
From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org] On Behalf Of Mark Abraham
Sent: Thursday, December 21, 2006 11:57 AM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] a small bug?

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,
> 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 
glitches, etc.

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