Q. Y. HUAN wrote: > Dear all gmx-users and developers, > > I have completed a simulation, and get all the results. Just asking you guys > for your opinion whether I should repeat the simulation again 1 or 2 times in > order to make sure the simulation results are valid for my work even thought > I have equilibrate my system before running the production simulation or I > just need to do it ONCE?
That depends very much on the observable that you measure and on the amount of statistics you can extract from your single simulation. E.g., if you want to compute the RDF of water moleucles in a pure water simulation, the single simulation is certainly enough. If you observed some transition in a protein simulation only once in your simulation, it is highly advisable to repeat the simulation a couple of times to make sure that your observation is significant. Best, Jochen > > Thanks for any comments and suggestions. > > QIU YI HUAN > DEPARTMENT OF CHEMISTRY, > FACULTY OF SCIENCE, > UNIVERSITY PUTRA MALAYSIA, > MALAYSIA. > > > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php > > . > -- ************************************************ Dr. Jochen Hub Max Planck Institute for Biophysical Chemistry Computational biomolecular dynamics group Am Fassberg 11 D-37077 Goettingen, Germany Email: jhub[at]gwdg.de Tel.: +49 (0)551 201-2312 ************************************************ _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php