wuxiao wrote: > Dear colleagues, > I use PME to consider coulomb interactions. It seems that the > fourierspacing is an important parameter. When it is set a larger value, > the calculation can be much faster. But what is the disadvantages of > using a larger value? I wish to get you help.
Faster, yes, but also less accurate. There's a complex interaction of * your hardware, * your FFT library, * the GROMACS kernel performance, * rcoulomb, * ewald_rtol, * fourierspacing, * pme_order and * (in parallel) your number of PME nodes that determines the accuracy and speed of the PME approximation to the full electrostatic interactions. Carsten Kutzner has previously posted to this list some heuristics for varying fourierspacing. Search for them. Mark _______________________________________________ gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
