Yes you leave the atoms in their positions rebuilding the cell around. Of
course the symmetry is lost. This is the price the user has to pay.
It would be interesting especially if you want to to run cluster type
systems within PWs codes. Or if you want to extract a cluster from a
periodic system.
Remeber I would like to learn more about the implementation of these thing
in Jmol.
Thanks, Piero
>> -------------------------------------------
>> From: Robert Hanson[SMTP:hans...@stolaf.edu <smtp%3ahans...@stolaf.edu>]
>> Sent: Thursday, November 11, 2010 3:13:20 PM
>> To: jmol-users@lists.sourceforge.net
>> Subject: Re: [Jmol-users] FW: change cell parameters
>> Auto forwarded by a Rule The big question would be: What do you want to do
>> about the atom coordinates? Move them based on the new unit cell parameters,
>> or leave them where they are? Give me some more idea of what you are talking
>> about.
>>
>> Bob
>>
>>
>> On Thu, Nov 11, 2010 at 7:11 AM, pieremanuele canepa <pc...@kent.ac.uk>wrote:
>>
>>> Yes. Imagine if we want to enter space into cell for certain reasons. It
>>> would be interesting having this option.
>>> I would like to introduce myself such option in Jmol if you teach me
>>> something about how vectors and matrices works in Jmol.
>>> I'm willing to have a thorough knowledge of Jmol, now I knows a
>>> experienced a bit the part of the readers.
>>>
>>> Thanks, Piero
>>>
>>> On Thu, Nov 11, 2010 at 12:18 PM, P.Canepa <pc...@kent.ac.uk> wrote:
>>>
>>>>
>>>> -------------------------------------------
>>>> From: Robert Hanson[SMTP:hans...@stolaf.edu <smtp%3ahans...@stolaf.edu>]
>>>>
>>>> Sent: Thursday, November 11, 2010 12:18:00 PM
>>>> To: jmol-users@lists.sourceforge.net
>>>> Subject: Re: [Jmol-users] change cell parameters
>>>> Auto forwarded by a Rule Wow, do you mean totally redefining the
>>>> underlying fractional coordinate system for the model?
>>>>
>>>>
>>>> On Wed, Nov 10, 2010 at 5:21 PM, pieremanuele canepa <
>>>> pc...@kent.ac.uk> wrote:
>>>>
>>>>> Dear all,
>>>>>
>>>>> can anyone of you suggest me how I can modify cell parameters once
>>>>> loaded a structure?
>>>>>
>>>>> Thanks, Piero
>>>>>
>>>>> --
>>>>> *Please consider the environment before printing this e-mail.*
>>>>>
>>>>> Pieremanuele Canepa
>>>>> Room 104
>>>>> Functional Material Group
>>>>> School of Physical Sciences, Ingram Building,
>>>>> University of Kent, Canterbury, Kent,
>>>>> CT2 7NH
>>>>> United Kingdom
>>>>>
>>>>> e-mail: pc...@kent.ac.uk
>>>>> mobile: +44 (0) 7772-9756456
>>>>> -----------------------------------------------------------
>>>>>
>>>>>
>>>>>
>>>>> ------------------------------------------------------------------------------
>>>>> Centralized Desktop Delivery: Dell and VMware Reference Architecture
>>>>> Simplifying enterprise desktop deployment and management using
>>>>> Dell EqualLogic storage and VMware View: A highly scalable, end-to-end
>>>>> client virtualization framework. Read more!
>>>>> http://p.sf.net/sfu/dell-eql-dev2dev
>>>>> _______________________________________________
>>>>> Jmol-users mailing list
>>>>> Jmol-users@lists.sourceforge.net
>>>>> https://lists.sourceforge.net/lists/listinfo/jmol-users
>>>>>
>>>>>
>>>>
>>>>
>>>> --
>>>> Robert M. Hanson
>>>> Professor of Chemistry
>>>> St. Olaf College
>>>> 1520 St. Olaf Ave.
>>>> Northfield, MN 55057
>>>> http://www.stolaf.edu/people/hansonr
>>>> phone: 507-786-3107
>>>>
>>>>
>>>> If nature does not answer first what we want,
>>>> it is better to take what answer we get.
>>>>
>>>> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>>>>
>>>
>>>
>>>
>>> --
>>> *Please consider the environment before printing this e-mail.*
>>>
>>> Pieremanuele Canepa
>>> Room 104
>>> Functional Material Group
>>> School of Physical Sciences, Ingram Building,
>>> University of Kent, Canterbury, Kent,
>>> CT2 7NH
>>> United Kingdom
>>>
>>> e-mail: pc...@kent.ac.uk
>>> mobile: +44 (0) 7772-9756456
>>> -----------------------------------------------------------
>>>
>>>
>>>
>>> ------------------------------------------------------------------------------
>>> Centralized Desktop Delivery: Dell and VMware Reference Architecture
>>> Simplifying enterprise desktop deployment and management using
>>> Dell EqualLogic storage and VMware View: A highly scalable, end-to-end
>>> client virtualization framework. Read more!
>>> http://p.sf.net/sfu/dell-eql-dev2dev
>>> _______________________________________________
>>> Jmol-users mailing list
>>> Jmol-users@lists.sourceforge.net
>>> https://lists.sourceforge.net/lists/listinfo/jmol-users
>>>
>>>
>>
>>
>> --
>> Robert M. Hanson
>> Professor of Chemistry
>> St. Olaf College
>> 1520 St. Olaf Ave.
>> Northfield, MN 55057
>> http://www.stolaf.edu/people/hansonr
>> phone: 507-786-3107
>>
>>
>> If nature does not answer first what we want,
>> it is better to take what answer we get.
>>
>> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>>
>
>
>
> --
> Pieremanuele Canepa
> Room 104
>
> School of Physical Sciences, Ingram Building,
> University of Kent, Canterbury, Kent,
> CT2 7NH
> United Kingdom
> -----------------------------------------------------------
>
--
*Please consider the environment before printing this e-mail.*
**
Pieremanuele Canepa
Room 104
Functional Material Group
School of Physical Sciences, Ingram Building,
University of Kent, Canterbury, Kent,
CT2 7NH
United Kingdom
e-mail: pc...@kent.ac.uk
mobile: +44 (0) 7772-9756456
-----------------------------------------------------------
------------------------------------------------------------------------------
Centralized Desktop Delivery: Dell and VMware Reference Architecture
Simplifying enterprise desktop deployment and management using
Dell EqualLogic storage and VMware View: A highly scalable, end-to-end
client virtualization framework. Read more!
http://p.sf.net/sfu/dell-eql-dev2dev
_______________________________________________
Jmol-users mailing list
Jmol-users@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/jmol-users
