Paper Citing NAMD - Abstract
Sodt, Alexander J.; Pastor, Richard W.
The tension of a curved surface from simulation
JOURNAL OF CHEMICAL PHYSICS, 137 Art. No. 234101, DEC 21 2012
This paper demonstrates a method for calculating the tension of a system with a curved interface from a molecular dynamics simulation. To do so, the pressure of a subset of the system is determined by applying a local (virtual) mechanical deformation, fitting the response to that of a bulk fluid, and then using the Young-Laplace equation to infer the tension of the interface. The accuracy of the method is tested by calculating the local pressure of a series of water simulations at various external pressures. The tension of a simulated curved octane-water interface is computed with the method and compares well with the planar tension (approximate to 46.7 dyn/cm). Finally, an ambiguity is resolved between the Harasima and Irving-Kirkwood methods of calculating the local pressure as a means for computing the tension. [http://dx.doi.org/10.1063/1.4769880]
