[gmx-users] Re: Re: Lennard-Jones potential for protons

[Jong Wha Lee]

Thank you Mark and Vitaly.

 

I understand that simulation of protons in the solution phase is unphysical.
Though I haven't mentioned beforehand, I'm actually trying to simulate
noncovalent interaction between a proton and a carbonyl oxygen in the gas
phase. Could you give me any ideas how I may simulate this?

 

Thank you very much

 

 

Jong Wha