Dear all, What if the analysis is radius of gyration for a self-assembled system? Should I repeat it?
Sorry for the trouble. Thanks QIU YI HUAN DEPARTMENT OF CHEMISTRY, FACULTY OF SCIENCE, UNIVERSITY PUTRA MALAYSIA, MALAYSIA. --- On Thu, 11/6/08, Jochen Hub <[EMAIL PROTECTED]> wrote: > From: Jochen Hub <[EMAIL PROTECTED]> > Subject: Re: [gmx-users] Repeating the simulation > To: [EMAIL PROTECTED], "Discussion list for GROMACS users" > <gmx-users@gromacs.org> > Date: Thursday, November 6, 2008, 3:38 PM > 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
