[gmx-users] precision of mixed precision

Johnny Lu johnny.lu128 at gmail.com
Mon Sep 15 20:52:21 CEST 2014


Does gromacs do the following?

1. I can only write down an integer with 5 digits.
2. I want to record 43.41 accurately
3. So, I wrote 4341, and remember the actual number should be 100 times
4. By writing a number with integer precision, the double preciion number
43.41 was recorded accurately.

If my molecule is sufficiently small, can mixed precision gromaces provide
essentially an equally good precision as double precision gromacs? (for 50
ns NVE simulation ).

Thanks again.

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