[gmx-users] Question about Gromacs

[David van der Spoel]

Den 2019-08-26 kl. 20:53, skrev Najla Hosseini:
> Dear David,
>
> Hope you are doing well.
> I am Gromacs user and I need to change the partial charge of molecules 
> in force field or itp file as a function of distance during the run in 
> Gromacs. Is it possible? How I should do that?
Please pose your questions on the mailing list, however this is not 
possible to dynamically.
>
> If not, I should use two itp file with a condition for finishing one 
> of them and starting the new tpr file based on another itp file, how I 
> should do that?
>
> Thank you so much.
> I really appreciate your consideration and time.
>
> Best Regards, Najla
>
> -- 
> /*Kind Regards,
> */
> /*Najla *
> /


-- 
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se