I slightly disagree with Jason here.
0.5% Choline Lactate solution in water, is mostly water, right? There is no way that has a positive energy.
If by 0.5% choline lactate you mean 99.5% choline lactate, 0.5% water, then it might be a different story. In any case, an ionic liquid energy would be cominated by electrostatic attraction between molecules of opposite charge, so I would also expect negative energies all around.
Can you send a snapshot of your mdout ?
thanks
adrian
On 12/29/14 2:51 PM, MOHD HOMAIDUR RAHMAN wrote:
> Thank you Jason.
>
> '''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''
> *Md Homaidur Rahman*
> PhD Research Scholar
> Computational Biophysics Lab.
> Department of Biotechnology
> Indian Institute of Technology-Madras
> Chennai-600 036
> *Mobile No = +91- 7845991785*
> '''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''
>
> On Mon, Dec 29, 2014 at 10:01 PM, Jason Swails <jason.swails.gmail.com>
> wrote:
>
>> On Mon, Dec 29, 2014 at 12:40 AM, MOHD HOMAIDUR RAHMAN <
>> rahmanhpu.gmail.com>
>> wrote:
>>
>>> Dear Amber Users
>>>
>>> I am simulating the system of Ionic Liquids (ILs) with varying
>>> concentration of ILs. In pure system (only ILs), I am getting total
>> energy
>>> positive. As we add the water in the system the total energy becoming
>>> negative. The value are mention below. I am using choline Lactate as
>> Ionic
>>> Liquids.
>>>
>>> pure Choline Lactate +1807.48
>>> 0.5% Choline Lactate +1366.43
>>> 1.0% Choline Lactate + 905.64
>>>
>>> Others system are negative.
>>> It is possible that the total energy of the system is positive or I am
>>> doing wrong simulation.
>>>
>> Yes it is possible.
>>
>> --
>> Jason M. Swails
>> BioMaPS,
>> Rutgers University
>> Postdoctoral Researcher
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--
Dr. Adrian E. Roitberg
Professor.
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Mon Dec 29 2014 - 14:30:03 PST
