Double precision on gro file using editconf

User discussions
1

GROMACS version:2022.1
GROMACS modification: No
Is there a way to keep the position coordinate in DP? The gro file seems to revert back to SP when it get converted from pdb to gro by editconf. I can rewrite them into DP but I do not know how to keep DP when the molecule is boxed in the empty cell. It also came out as SP.
Thank you very much.

2

Oops, I got it. My guess now is the xyz coordinates are used as SP during the computation. So I do not need to worry about this issue.

3

Hi,
You can try to compile GROMACS in double precision, if you did not already did,
Here you can find more on gromacs mixed and double precision.
https://manual.gromacs.org/current/reference-manual/definitions.html?highlight=double%20precision
\Alessandra

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4

Thank you very much. I will try to do this over this weekend.

5

HI,
Note to have the coordinate in double precision you have to get them from the trr file. (see also

\Alessandra

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6

Thank you very much.