[gmx-users] radial distribution function of fullerene COM and O of water

[abhijit Kayal]

first run make_ndx to make an index file of water O atom. Next run g_rdf
with -com option. this will give you the R.D.F of com of c60 and water O
atom.


On Mon, Dec 30, 2013 at 10:43 PM, Pratiti Bhadra
<pratiti.bhadra at gmail.com>wrote:

> On Dec 29, 2013 8:51 PM, "mali" <18crown10 at gmail.com> wrote:
>
> > Hi friends
> >
> > Have performed simulation of fullerene and water molecules and calculated
> > free energy of solvation. Now want to calculate the radial distribution
> > function of fullerene COM and O of water molecules.
> > Could you please help how to perform it.
> > Thanks in advance
> >
> > Mali
> >
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-- 
Abhijit kayal
Research Scholar
Theoretical Chemistry
IIT Kanpur