Interactions will be off, especially the bonded terms.
> On Oct 15, 2013, at 7:21, Mark Abraham <mark.j.abra...@gmail.com> wrote: > > Also, the precision was selected when the xtc file was written, ie in the > mdp file. > > Mark >> On Oct 15, 2013 3:24 AM, "Justin Lemkul" <jalem...@vt.edu> wrote: >> >> >> >>> On 10/14/13 7:56 PM, Leandro Bortot wrote: >>> >>> Dear GROMACS users, >>> >>> Does anyone know how significant is the difference between the >>> "original" .trr file from a simulation and a "recalculated" .trr from a >>> whole system .xtc (mdrun -rerun traj.xtc -o traj.trr)? >>> I mean... do you know how big would be the error induced by this >>> "recalculation" procedure? >>> >>> I'm not interested in calculating autocorrelation functions. Most of >>> my analysis are related to the atom positions over time and free energy >>> calculations. >> Position-related quantities should be impacted very little. Given that >> you can't acquire precision though, I see no point in even generating a >> .trr file - the .xtc has the same information while occupying less disk >> space. >> >> -Justin >> >> -- >> ==============================**==================== >> >> Justin A. Lemkul, Ph.D. >> Postdoctoral Fellow >> >> Department of Pharmaceutical Sciences >> School of Pharmacy >> Health Sciences Facility II, Room 601 >> University of Maryland, Baltimore >> 20 Penn St. >> Baltimore, MD 21201 >> >> jalemkul@outerbanks.umaryland.**edu <jalem...@outerbanks.umaryland.edu> | >> (410) 706-7441 >> >> ==============================**==================== >> -- >> gmx-users mailing list gmx-users@gromacs.org >> http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> >> * Please search the archive at http://www.gromacs.org/** >> Support/Mailing_Lists/Search<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 gmx-users-requ...@gromacs.org. >> * Can't post? Read >> http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists> > -- > gmx-users mailing list gmx-users@gromacs.org > 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 gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists