Hi, With tau_t=2 the sd1 integrator should be ok. But in 4.6.1, which will be released this week, the performance issues with the sd integrator are fixed.
Cheers, Berk > Date: Wed, 13 Feb 2013 09:19:46 +0300 > From: jmsstarli...@gmail.com > To: gmx-users@gromacs.org > Subject: [gmx-users] on the ussage of SD1 integrator > > Dear Gromacs users! > > > Commonly I'm using langevin's dynamics for thermostat modelling in my > simulations of the membrane proteins > (sd integrator without t_coupl with tau_t=2.0) > > Recently I've found that with sd1 integrator I can obtain better > performance ( up to 50% in comparison to sd integrator). Could I use > that integrator for modelling of stochastic thermostat with the same > tau_t which I've used with SD ? > Also during ussage of that thermostat I obtain notions from grommp like > > NOTE 4 [file ./mdps_cuda/md_sd.mdp]: > With constraints integrator sd1 is less accurate, consider using sd > instead > > What should I do to reduce such degree of inacuracy of SD1? > > Thanks for help, > > James > -- > 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
