[gmx-users] parameterization of new metal ion
reach.anirban.ghosh at gmail.com
Thu May 17 08:23:11 CEST 2012
On Thu, May 17, 2012 at 11:47 AM, priya thiyagarajan <
priya.thiyagarajan09 at gmail.com> wrote:
> Respected sir,
> i want to add metal ions Ni2+ and co2+ during my simulation.
> can anyone help me how to set parameters to define new ion Ni2+ and co2+
> in gromacs forcefield..
> i edited in ions.itp file and tried but i got error atomtype not found..
You need to modify the .rtp file as well. Follow this:
> can anyone please explain me elaborately how to set parameters ..
> please help me with your answer..
> Thanking you,
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at
> 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
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users