[gmx-users] Atomic charges

Chandan Choudhury iitdckc at gmail.com
Wed Sep 16 07:22:34 CEST 2015

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


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
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Chandan Kumar Choudhury
National Chemical Laboratory, Pune

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

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