[gmx-users] number of solvent molecule

Mark Abraham 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.

> I
> 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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