[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.
Dr. Yuguang Mu
School of Biological Sciences
Nanyang Technological University
60 Nanyang Drive Singapore 637551 Tel: +65-63162885 Fax: +65-67913856
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
gmx-users mailing list gmx-users at gromacs.org
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-request at gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
More information about the gromacs.org_gmx-users