[gmx-developers] explanation of gmx rdf

[David van der Spoel]

Den 2020-08-26 kl. 19:57, skrev isimuly:
> Hi developers,
> 
> Recently, I use gmx rdf command to calculate the RDFs. However, I am 
> confused by
> " -selrpos <enum>            (atom)
>             Selection reference positions: atom, res_com, res_cog, mol_com,
>             mol_cog, whole_res_com, whole_res_cog, whole_mol_com,
>             whole_mol_cog, part_res_com, part_res_cog, part_mol_com,
>             part_mol_cog, dyn_res_com, dyn_res_cog, dyn_mol_com, dyn_mol_cog
>   -seltype <enum>            (atom)
>             Default selection output positions: atom, res_com, res_cog,
>             mol_com, mol_cog, whole_res_com, whole_res_cog, whole_mol_com,
>             whole_mol_cog, part_res_com, part_res_cog, part_mol_com,
>             part_mol_cog, dyn_res_com, dyn_res_cog, dyn_mol_com, dyn_mol_cog
> "
> what the different res_com, mol_com, part_res_com, mol_cog, and so on? 
> Where could I find some material about their difference?
> 
> Best
> 
> Isimuly
> 
> 
> 
> 
> 
Not a  developer question. Please use the forum. 
https://gromacs.bioexcel.eu/

-- 
David van der Spoel, Ph.D.,
Professor of Biology
Uppsala University.
http://virtualchemistry.org