[gmx-users] trjconv precision lost from double to single conversion

Johnny Lu johnny.lu128 at gmail.com
Fri Dec 12 16:31:22 CET 2014

Hi. I'm using gromacs 4.6.7

If the trr trajectory file is from double precision calculation, and I use
single precision trjconv to make a single precision trr trajectory, how
much precision will I lose in position and in force?

1, 0.1, 0.01, or 0.001 angstrom and Newton?

Is the lost of precision acceptable?

I noticed that single precision trr seems to take about half the hard disk
space of double precision trr.

Thank you.

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