mahmaz71 at gmail.com
Tue May 19 10:12:52 CEST 2015
Thanks Justin! I cant find so much details in the manual; there are only
general facts. does g_density give partial density?
On Mon, May 18, 2015 at 11:25 AM, mah maz <mahmaz71 at gmail.com> wrote:
> Hi Justin
> The fact is I want to calculate water density in the system. If I select
> group1: oxygen and group2: oxygen, g_rdf command gives me very large
> numbers. Is it the number of atoms that should be changed to g/cm3?
> Besides, what does it calculate, each O is a reference atom during
> Thanks a lot!
> On Sun, May 17, 2015 at 2:17 PM, mah maz <mahmaz71 at gmail.com> wrote:
>> Dear all,
>> I want to calculate the radial distribution function of water molecules
>> in my system. I use g_rdf -f traj.xtc -n -o. It gives me large numbers
>> which is not logical I suppose. Is it meaningful if I separate oxygen and
>> hydrogen atoms in the index file and calculate the RDF for O-O atoms? Is
>> reference atom necessary to get RDF?
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