[gmx-users] Lennard Jones interactions

[Nilesh Dhumal]

If eplilon of hydrogen atom is zero then the lennard jones interaction of
OH bond (at 0.22nm)is also zero.
Is it correct?

I used equation 4.5 to calculate LJ energy.

Nilesh

On Fri, June 10, 2011 2:47 pm, Justin A. Lemkul wrote:
>

>
> Nilesh Dhumal wrote:
>
>> Hello,
>>
>>
>> How can I calculate Lennard Jones interaction for two selected atoms
>> with a specific distance?
>>
>
> Using energygrps might be an option if you need to monitor the
> interaction over time.  Otherwise, if the distance is fixed, just plug all
> the parameters into the LJ equation.  In theory, you could calculate the
> interactions this way over time, as well, even if the distance changes.
>
> -Justin
>
>
>> I am using Gromacs 4.0.7 version.
>>
>>
>> Thanks
>>
>>
>> Nilesh
>>
>>
>>
>>
>>
>>
>>
>
> --
> ========================================
>
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
>
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