[gmx-users] enthalpy of ion + protein interaction
tsjerkw at gmail.com
Mon Mar 17 06:19:22 CET 2014
For such ions you'll need QM methods to properly describe the interactions
with a protein.
On Mar 16, 2014 4:22 PM, "Andrew Bostick" <andrew.bostick1 at gmail.com> wrote:
> Dear gromacs users
> I want to obtain enthalpy of Cu2+ + my protein interaction.
> How to calculate that? Is g_energy appropriate for my case?
> Any help will highly appreciated.
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> * 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