[gmx-users] number of solvent molecule
Mark.Abraham at anu.edu.au
Wed Nov 29 01:23:50 CET 2006
chiradip chatterjee wrote:
> Hi Chris.
> thanks for ur reply. But could you please tell me the
> command to integrate the rdf to first maximum.
You can do this yourself in a spreadsheet, for example. It's a fact of
life that not everything that every user might ever want to do has been
implemented in the finite tool set available. Sometimes you have to do
work yourself :-) The -cn option seems like it might do this, but you
can check it for yourself easily.
> searched for it and did not find any thing and why I
> double the value?.
Think about what the rdf is, and what distribution you'd expect for
atoms in the first solvation shell.
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