[DFTB-Plus-User] Further inquiry on the geometry optimization

[Iresh Shamika]

Sir,
 I went through as you instructed but , I could not figure out how to fix
the bond distance because it is a transition of open to close .Constrain{}
function and the move atom{}  do not have any option to fix the bond length
during the ring opening and the closing .
Thank you,

Your faithfully,
Iresh .

On Tue, May 5, 2015 at 5:41 PM, Iresh Shamika <wgishamika at gmail.com> wrote:

> Thank you every much for your cooperation sir.I will look up on it
>
> On Tue, May 5, 2015 at 12:40 PM, Bálint Aradi <aradi at uni-bremen.de> wrote:
>
>> Dear Iresh,
>>
>> >  I checked with that but, is there a specif function to pass the desired
>> > bond length except constrain {} function ...?
>>
>> We do not have SHAKE or RATTLE in DFTB+ so far. However, depending what
>> you want to achieve, it may be enough to fix the two atoms making up the
>> bonds and relax everything else. You can achieve that by specifying in
>> MovedAtoms all atoms in your system, except the two making up the bond
>> you would like to keep fixed.
>>
>>   Best regards,
>>
>>   Bálint
>>
>> --
>> Dr. Bálint Aradi
>> Bremen Center for Computational Materials Science, University of Bremen
>> http://www.bccms.uni-bremen.de/cms/people/b_aradi/
>>
>>
>>
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>>
>>
>
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