> Hello, > could you explain my the secret of choosing to time step for md > integrator? I want to perform a 10-20 ns simulation in water in order > to, for ex., calculate some interactions or to see if the structure > would relax to a stable state. > If I use vsites, heavyh and LINCS I can run with 6 fs step. This would > be quite quick. > I just wonder if this is `by book`. > I appreciate your help.
Hi Dimitry, `by book` is when the error caused by discrete timestep is not significant for your particular system. The standard timestep for water I believe is 2 fs (or 1 fs is also popular). If you want using the bigger value I would suggest to perform the single calculation with dt=2fs and the dt you want and compare the basic system parameters. It will determine if anything is wrong due to the timestep. -- Vitaly V. Chaban School of Chemistry National University of Kharkiv Svoboda sq.,4, Kharkiv 61077, Ukraine email: [EMAIL PROTECTED] skype: vvchaban tel.: +38-097-8259698 _______________________________________________ gmx-users mailing list [email protected] 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
