CCL: Cp-M-Cp bond angle

Sent to CCL by: Pablo Vitoria Garcia [qibvigap++lg.ehu.es]
Hi,

PLATON will indeed recognize all ferrocene-like fragments without user input, and will calculate automatically the Cp ring centroids, distances from the centroids to the metal, the angle centroid1-M-centroid2, and much more.
But I don't know if it accepts .xyz files as input, although you could tranform them to pdb or another formats easily.

Cheers

Pablo

"Radoslaw Kaminski rkaminski.rk,,gmail.com" <owner-chemistry^-^ccl.net> ha escrito:

> Hi,
>
> I'm a crystallographer but programs like Diamond, PLATON or maybe Mercury
> can do it very easily. I use Diamond 3 and it can read different types of
> files like e.g. XYZ ones so it can be used also with theoretical data.
> Mercury also. I'm sure there are lots of such programs. Is this answer your
> question at least partially? I don't know programs which could recognize Cp
> rings automatically and calculate appropriate angles, unfortunately.
>
> Cheers,
>
> Radek
>
>
> 2010/3/5 keetch keetch keeetch^^yahoo.com <owner-chemistry],[ccl.net>
>
>> Dear CCL members,
>>
>>    I have calculated the centroids and got the angle. I have sent the post
>> to know whether it is possible to get the Cg-M-Cg angle directly from any
>> programmes, which can calculate the centroids automatically. I am sorry for
>> the inconvenience.
>>
>> Krishna
>>
>>
>> --- On *Fri, 5/3/10, Radoslaw Kaminski rkaminski.rk(!)gmail.com
>> <owner-chemistry||ccl.net>* wrote:
>>
>>
>> From: Radoslaw Kaminski rkaminski.rk(!)gmail.com <owner-chemistry||ccl.net
>> >
>> Subject: CCL: Cp-M-Cp bond angle
>> To: "Bellie, Krishnamoorthy Sundaram " <keeetch||yahoo.com>
>> Date: Friday, 5 March, 2010, 8:22 PM
>>
>> Hi,
>>
>> What does it mean to view? You can calculate the centroids and than the
>> angle. I don't understand the problem to be honest...
>>
>> Cheers,
>>
>> Radek
>>
>> 2010/3/5 Krishna B S bskimo*|*gmail.com <owner-chemistry++ccl.net<http://in.mc244.mail.yahoo.com/mc/compose?to=owner-chemistry++ccl.net>
>> >
>>
>>>
>>> Sent to CCL by: "Krishna B S" [bskimo_._gmail.com]
>>> Dear CCL Members,
>>>
>>> Can anyone tell me, how to view the Cp(centroid)-M-Cp(centroide) Bond
>>> Angle from the optimized geometry?...
>>>
>>> Thanks in advance...
>>>
>>> krishna>>
>>> E-mail to subscribers: CHEMISTRY++ccl.net<http://in.mc244.mail.yahoo.com/mc/compose?to=CHEMISTRY++ccl.net>or use:>>
>>> E-mail to administrators: CHEMISTRY-REQUEST++ccl.net<http://in.mc244.mail.yahoo.com/mc/compose?to=CHEMISTRY-REQUEST++ccl.net>or use>>
>>>
>>>
>>
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--********************************
Pablo Vitoria Garcia
Servicios Generales de Rayos X
Universidad del País Vasco (UPV/EHU)
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