[gmx-users] RDF convergence

[Vitaly V. Chaban]

Thus, do you have RDF=1.03 up to the 100th angstrom? It is difficult to
believe.

On a related note, does an integral of RDF give an exact number of the
corresponding atoms in the system?




On Mon, Dec 7, 2015 at 4:42 PM, Sudip Das <das.sudip37 at gmail.com> wrote:

> Hi,
>
> My box length is around 100 angstrom.
>
> Thanks for your kind reply.
>
> Sudip
>
> On Mon, Dec 7, 2015 at 10:17 PM, Vitaly V. Chaban <vvchaban at gmail.com>
> wrote:
>
>> Mine converges.
>>
>> What about box size?
>>
>>
>>
>>
>>
>> On Fri, Dec 4, 2015 at 7:14 AM, Sudip Das <das.sudip37 at gmail.com> wrote:
>>
>> > Hi,
>> >
>> > I am using g_rdf command (within gromacs-5.0.5) to calculate rdf as
>> follow:
>> >
>> > g_rdf_mpi_d -f .xtc -n .ndx -o rdf -cn
>> >
>> > But the rdf is not getting converged to 1 exactly, rather it converges
>> to
>> > approximately 1.03. Whenever I am calculating rdf like this for
>> different
>> > sets of atoms, I am getting the same thing.
>> >
>> > Can anyone please tell me why is this happening and what is the way out?
>> > Any kind of help will be highly appreciated.
>> >
>> > Thanks in advanced,
>> >
>> > Sudip
>> > --
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