-surf flag is used with -ref flag. Provide the reference file in the -ref
flag.
On Thu, Feb 6, 2020 at 1:52 AM Pandya, Akash
wrote:
> Hi all,
>
> I am trying to calculate the RDF between the protein surface and the
> centre of mass of my ligand and water molecules. Please find below the
> comman
Hi all,
I am trying to calculate the RDF between the protein surface and the centre of
mass of my ligand and water molecules. Please find below the command I used:
gmx rdf -s proteinLIG.tpr -f proteinLIG.xtc -n index.ndx -o rdf.xvg -bin 0.02
-cn number.xvg -surf mol -seltype mol_com
I get the
