[gmx-users] RDF - first minimum of O-O

[Steven Neumann]

On Sun, Sep 18, 2011 at 5:07 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:

> On 19/09/2011 2:02 AM, Steven Neumann wrote:
>
>> Hi Gromacs Users,
>> Can anyone explain me why in g_bond the distance is takes <= 3.5nm.
>>
>
> If you mean g_hbond, and are using units incorrectly, 0.35nm would be a
> characteristic distance cut-off for deciding whether a hydrogen bond might
> exist....
>
> That is what I already know...
>


>
> It is said that it comes from the first minimum o RDF of Oxygen atoms in
>> SPC water model. I am sorry, but I just do not catch this. Thank you in
>> advance.
>>
>
> Said where? About what? :)
>
> Mark
>

About cutoff 0.35 nm. See Manual 4.5.4 - page 213 and Figure 8.3 - RDF of
O-O atoms in SPC water model. Can you explain this 0.35 nm value as a first
minima?

>
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