Open rwxayheee opened 5 months ago
Yeah we should reject --autobox
if used in a docking search. That was the original intent as per the help message:
--autobox set maps dimensions based on input ligand(s) (for
--score_only and --local_only)
Thank you for looking into this.
Dear all,
I realized from issue #264 that
--autobox
doesn't set grid size or center in a docking search. But Vina will print the following to standard output whenever it receives--autobox
, which I feel a little misleading:In a docking serach (not
score_only
orlocal_only
),--size_x --size_y --size_z
are required with and without--autobox
.--center_x --center_y --center_z
are optional, but if unspecified it will be 0,0,0. The true grid size and center are not noted in the standard output, when--autobox
is used.It might be helpful to change the standard output, or reject
--autobox
if using it in docking search is not intended.Version of the program: vina_1.2.5_linux_x86_64
I'm running it on: Linux x86_64 (cpe:/o:redhat:enterprise_linux:7.9:GA:server)
Any comments would be much appreciated. Thank you for your time and the excellent work you've done.