Hi, Twin-range will lead to extra errors, which could be negligible or not. But the errors should be the same and have the same effects in different versions. I think nothing has changed in the twin-range treatment from 4.5 to 4.6, but I am not 100% sure.
Which version with twin-range matches your non twin-range results? Cheers, Berk ---------------------------------------- > Subject: Re: [gmx-users] Differences between 4.5.5 and 4.6.2-dev? > From: [email protected] > Date: Thu, 25 Apr 2013 10:38:35 +0200 > To: [email protected] > > Dear Berk, der GMXers, > > On Apr 23, 2013, at 2:54 PM, Stefan Kesselheim <[email protected]> > wrote: > > > The temperature is 300.6, target temperature was 300. That should be fine. > > I did check weaker fields and weaker thermostat coupling. Everything stayed > > optimally consistent, within 4.5.5, however incompatible with 4.6.2. > > I'm rerunning with cutoffs=1.4 now. I should get results by tomorrow. > > Now results are there and without twin-range I obtain consistent results > between the GMX-versions. I'm now switching on twin-range and rerunning to > check if the error does reappear. > > I don't know what would be better: Either I did something wrong in a very > stupid way, or ... > > Thanks for your patience > Stefan > > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * 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/Support/Mailing_Lists > -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * 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/Support/Mailing_Lists
