[gmx-users] Photodissociation through MD
francesco.oteri at gmail.com
Fri Sep 21 10:53:44 CEST 2012
could you try to use the Morse potential for this bond.
As far as I know, the parameters can be directly obatined forml the armonic
2012/9/21 Mark Abraham <Mark.Abraham at anu.edu.au>
> On 21/09/2012 11:35 AM, Rajiv Gandhi wrote:
>> Dear all gromacs users,
>> In myoglobin system, how we can cut the bond between Fe-C to produce the
>> photodissociation through MD?.
> By not making it in your topology. Whatever procedure you follow for
> making the other Fe-C interactions needs to differ from the one you wish to
> model the cleaved bond.
> I have seen there are number of studies over photodissociation and also
>> I believe that people have used their appropriate parameterization files
>> cut these bond.
>> I am struct with this parameter and cutting bond process. It would be
>> really appreciated if anyone can give some suggestion/information about
>> this. Thanks a lot.
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Cordiali saluti, Dr.Oteri Francesco
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