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.
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.
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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Thank you very much. I will try to do this over this weekend.
HI,
Note to have the coordinate in double precision you have to get them from the trr file. (see also
\Alessandra
1 Like
Thank you very much.