RE: [gmx-users] a small bug?
Yes, you are right. It's a typo: l instead of 1. 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 -Original Message- From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] 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, 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 = 0.1 > > everything is fine. Nah... "ewald_rtol = 1e-5" works fine. Check for typos, line-ending glitches, etc. Mark ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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, 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 = 0.1 everything is fine. Nah... "ewald_rtol = 1e-5" works fine. Check for typos, line-ending glitches, etc. Mark ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[gmx-users] a small bug?
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 = 0.1 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 ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
