[gmx-users] Lennard-Jones potential for protons
mark.j.abraham at gmail.com
Wed Jul 3 10:00:22 CEST 2013
One does not have a free proton in a condensed phase simulation, which
is what all those force fields target. And even if you do, a
classical-mechanics description of it will probably be poor at best.
On Wed, Jul 3, 2013 at 9:35 AM, Jong Wha Lee <jongwha12 at postech.ac.kr> wrote:
> Dear Gromacs Users,
> Hi, I'm trying to simulate a system with a free proton included. However, I
> wasn't able to find Lennard-Jones parameters for free protons in charmm,
> amber, and opls ff. On the other hand, there are parameters for other
> cations such as Na, K, etc.
> Is there any reason why parameters for free protons are not included? Or is
> there any way I may find appropriate parameters?
> Thank you very much in advance,
> Jong Wha
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