Can I write trajectories for specific groups to .trr files? And, importantly, with specified precision. My overall goal is to write a full, double precision x,y,z coordinate trajectory for a 4-atom solute molecule to .trr file (so yes, with full 16 significant figure precision - the reason is not important, basically, I need more than single precision), and hence exclude the trajectories of the solvent molecules.
I know that for a compressed .xtc files, I can do the following:
nstxout-compressed = 1 (assuming that I want every frame written)
compressed-x-precision = 100000000 (as an example of full single precision)
compressed-x-grps = NAME_OF_GROUP
And that for an un-compressed, .trr trajectory I should use:
nstxout = 1 (assuming that I want every frame written)
My questions are: is there an equivalent to compressed-x-precision for uncompressed outputs? And, is there an equivalent to compressed-x-grps for uncompressed outputs?
Note that I would also gladly write a full double precision compressed .xtc file, setting compressed-x-precision = 1e16, but this does not give me a .xtc file containing the full precision data (I’ve checked, the file size does not exceed the single-precision output).
Also, I am certain that I am running a double-precision version of GROMACS.