| commit | d9abacf68b9ffd4ad0eda22d57cd56a422b3411c | |
| author | Rossen Apostolov <rossen@cbr.su.se> | |
| Fri, 14 May 2010 11:11:49 +0000 (14 13:11 +0200) | ||
| committer | Rossen Apostolov <rossen@cbr.su.se> | |
| Fri, 14 May 2010 11:11:49 +0000 (14 13:11 +0200) | ||
| tree | 87aa951c384bea2d4f4cbd5f24654ae4441aac7c | treesnapshot (tar.gz zip) |
| parent | 75b726427ff02723d657820818b56e0b22373f8e | commitdiff |
The relative error for calculation of Ewald and PME forces is passed to openmm via ewald_rtol.
OpenMM uses a heuristic formula to set the Ewald parameter and the grid
spacing in PME. However, it overestimates the grid density and using
(500 x ewald_rtol) seems to give similar settings to GROMACS.
OpenMM uses a heuristic formula to set the Ewald parameter and the grid
spacing in PME. However, it overestimates the grid density and using
(500 x ewald_rtol) seems to give similar settings to GROMACS.
| src/kernel/openmm_wrapper.cpp | diffblobblamehistory |