[gmx-users] K+ ions instead of NA+ for neutralization

Dear gromacs users, For neutralizing the simulation system, can I use K+ ions instead of NA+? Best, Andrew -- 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

Re: [gmx-users] K+ ions instead of NA+ for neutralization

Hi. I'm new to simulation and haven't tried that. Below is what I heard. Most of the time, the force field just treat K+ and Na+ as a sphere with charge and with no orbitals. So, K+ and Na+ ions in simulations are only different in radius (of the sphere). I guess it is ok to use K+ instead of

Re: [gmx-users] K+ ions instead of NA+ for neutralization

Perhaps, K+ is even better. On Sun, Sep 13, 2015 at 4:10 AM, Andrew Bostick wrote: > Dear gromacs users, > > For neutralizing the simulation system, can I use K+ ions instead of NA+? > > Best, > Andrew > -- > Gromacs Users mailing list > > * Please search the

Re: [gmx-users] K+ ions instead of NA+ for neutralization

Depends on what you are simulating. Na+ concentration inside cell is very low, comparing to K+. Thus, if you are simulating cell biomolecules, you should go for K+, and for other cases, Na+. Still, there are some issues with KCl crystal formation on some forcefields when simulating