[gmx-users] Atomic charges

[Chandan Choudhury]

Which force field are you using? How did you obtain the charges? OPLSAA has
its own charges., which can be modified for new molecules.

Chandan

On Wed, Sep 16, 2015 at 9:57 AM, Pallavi Banerjee <
pallavisept at students.iiserpune.ac.in> wrote:

> Hello users,
>
> I have this confusion regarding the atomic charges that gromacs sees. I
> have defined my residues in aminoacids.rtp file with my own charges, but
> the atom types for the same in the ffnonbonded.itp have different charges
> on them. Which of the two charges would Gromacs pick?
>
> Thank you.
>
> -Pallavi Banerjee
> --
> 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.
>



-- 

Chandan Kumar Choudhury
National Chemical Laboratory, Pune
India

*"All work and no play makes Jack a dull boy...”*