[gmx-users] dt = 0.002

Hi I want to get the simulation results fater and want to set the time step dt = 0.002 what is the upper limit of the time step dt ? Thank you Lin ___ gmx-users mailing listgmx-users@gromacs.org

Re: [gmx-users] dt = 0.002

Chih-Ying Lin wrote: Hi I want to get the simulation results fater and want to set the time step dt = 0.002 what is the upper limit of the time step dt ? Some textbook reading is probably in order here. Also of interest are papers describing constraint algorithms. Ultimately the

Re: [gmx-users] dt = 0.002

Hi Lin, I would suggest taking a look at the manual, specifically section 6.5 (Removing Fastest Degrees of Freedom), and any general textbook on molecular simulation. Wanting faster results without having an understanding of the method is a good recipe for getting the wrong answer. There