Hello, We are studying the effects of applied forces during protein unfolding. In running simulations with varying timestep lengths, a peculiar pattern emerges. The timestep can be lowered from the typical 2 fs down to 0.5 fs with only very minor changes in the results, however, with a 0.25 fs timestep, a significant difference can be seen in the resulting trajectory. If the timestep is further lowered to 0.125 fs, we observe a phenomenon that only occurs under lower applied forces (the force has been held constant through these timestep trials).
Is there any reason that a very small timestep value can have adverse effects on the simulation results? Could there be such a thing as a minimum value that ensures accuracy? Thanks, Ben -- 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/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/mailing_lists/users.php
