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.
I validated the force field by comparing the experimental and simulation
density.
Please suggest me.
Thank you in advance
Rahman
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*Md Homaidur Rahman*
PhD Research Scholar
Computational Biophysics Lab.
Department of Biotechnology
Indian Institute of Technology-Madras
Chennai-600 036
*Mobile No = +91- 7845991785 <%2B91-%207845991785>*
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Received on Sun Dec 28 2014 - 22:00:03 PST
