[gmx-users] NVE of water
r.friedman at bioc.uzh.ch
Mon Mar 1 15:44:28 CET 2010
Mark Abraham wrote:
> On 2/03/2010 12:39 AM, Ran Friedman wrote:
>> I would still argue that double precision is important.
> Oh? The discussion of Table 4 of
> http://pubs.acs.org/doi/abs/10.1021/ct700301q (2008 GROMACS 4 JCTC
> paper) suggested to me that single-precision NVE could be done well in
> GROMACS. Am I missing something?
"The presented benchmarks were performed in the NVT ensemble" (section IX).
Or am I missing something?
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