[gmx-users] Photodissociation through MD

francesco oteri 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
potential expression.


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.
> Mark
>  I have seen there are number of studies over photodissociation and also
>> I believe that people have used their appropriate parameterization files
>> to
>> 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.
>> Sincerely
>> Rajiv
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users>
> * Please search the archive at http://www.gromacs.org/**
> Support/Mailing_Lists/Search<http://www.gromacs.org/Support/Mailing_Lists/Search>before posting!
> * Please don't post (un)subscribe requests to the list. Use the www
> interface or send it to gmx-users-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists>

Cordiali saluti, Dr.Oteri Francesco

More information about the gromacs.org_gmx-users mailing list