On Wed, 2009-06-17 at 13:45 +0200, Berk Hess wrote: > Hi, > > Nothing needs to be double precision. > > Why do you want mdrun in double precision? > The only common reason for this is normal mode analysis, > in which case you need all the tools involved in double precision. > For normal MD simulation there is nearly never a need for > double precision.
If you want to run accurate NVE simulations, double precision is important. If you use thermostats, then there is no need for double precision. Also, I have found that double precision can be nice for energy minimization since it can handle more pathological cases than single precision. Still, usually it doesn't matter much whether the starting point was prepared in single or double precision. -- ------------------------------------------------------ Jussi Lehtola, FM, Tohtorikoulutettava Fysiikan laitos, Helsingin Yliopisto jussi.leht...@helsinki.fi, p. 191 50632 ------------------------------------------------------ Mr. Jussi Lehtola, M. Sc., Doctoral Student Department of Physics, University of Helsinki, Finland jussi.leht...@helsinki.fi ------------------------------------------------------ _______________________________________________ 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
