[gmx-users] Double precision gives infinite force while single doesn't
azeif at mail.ru
Fri Oct 17 23:23:18 CEST 2008
When I'm using double precision calculations, for instance minimization with mdrun_d, I receive infinite forces on the 1 atom each time. But running simple mdrun with quite the same parameters results in normal minimization. I've compiled source code of gromacs-3.3.3, gromacs-4.0 and i always have this problem. Maybe there's some hints for compiling double precision version in Mandriva 2008?
Thank you, Alexey Zeifman
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