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

[Mark Abraham]

Yeah, ab initio MD sounds like the clearly best approach, and you will
not do that with GROMACS.

Mark

On Thu, Jul 4, 2013 at 9:50 AM, Dr. Vitaly Chaban <vvchaban at gmail.com> wrote:
> why not to pick up a QM technique to study the "interaction"?
>
> Dr. Vitaly V. Chaban
>
>
> On Thu, Jul 4, 2013 at 3:58 AM, Jong Wha Lee <jongwha12 at postech.ac.kr>wrote:
>
>> 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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