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

Jong Wha Lee jongwha12 at postech.ac.kr
Thu Jul 4 03:58:24 CEST 2013

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

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