m.ebert at umontreal.ca
Tue Oct 6 16:10:22 CEST 2015
Maybe you should start telling is which force field you are trying to use. GROMACS provides 15 different.
> On Oct 6, 2015, at 1:51 AM, saranya <saranyahoney17 at gmail.com> wrote:
> GROMACS users,
> I was trying to perform a MD simulation of a system with a protein with Ag+
> metal ion but realized that GROMACS does not have parameters for the Ag+
> ion. I tried to include the parameters in the ion.itp file but did not
> succeed yet. Does anyone knows the right procedure to introduce this ions
> into the file ions.itp? do we have to change anything more in order to
> GROMACS recognize the new ion?
> With Regards
> *Saranya Vasudevan,*
> *Research Scholar,*
> *Molecular Quantum Mechanics Laboratory,*
> *Department of Physics,*
> *Bharathiar University,*
> Gromacs Users mailing list
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users