hi dear!can anyone please suggest me what does it mean."In chosen Force field
there is no residue type for QLN"there was no QLN in our origin file. There is
always a problem when i select any force field.regards
On Monday, 31 July 2017, 12:29, "Pandya, Akash" <akash.pandya...@ucl.ac.uk>
wrote:
Hi all,
I am calculating the RDF from a particular residue to a particular glycine
molecule. I created an index file for both to do this. My simulation box is
1.5nm, but the RDF values are in the range of 2nm-3nm. I have viewed my
trajectory and all the components stay inside the box. Please could someone
tell me how to overcome this issue? My command line is below:
gmx rdf -f output.xtc -s input.tpr -n index.ndx -o rdf.xvg -b 0 -e 60000 -ref
-sel -bin 0.5 -norm rdf
Akash
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