NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS, 2013, 4 (5), P. 657–669
ACCURATE ENERGY CONSERVATION IN MOLECULAR DYNAMICS SIMULATION
O. A. Zolotov – Siberian Federal University, 79 Svobodny Prospect, Krasnoyarsk 660041, Russia; ozolot_@mail.ru
V. E. Zalizniak – Siberian Federal University, 79 Svobodny Prospect, Krasnoyarsk 660041, Russia; vzalizniak@sfu-kras.ru
In molecular dynamics, Hamiltonian systems of differential equations are numerically integrated using some symplectic method. Symplectic integrators are simple algorithms that appear to be wellsuited for large scale simulations. One feature of these simulations is that there is an unphysical drift in the energy of the system over long integration periods. A drift in the energy is more obvious when a relatively long time step is used. In this article, a special approach, based on symplectic discretization and momenta corrections, is presented. The proposed method conserves the total energy of the system over the interval of simulation for any acceptable time step. A new approach to perform a constant-temperature
molecular dynamics simulation is also presented. Numerical experiments illustrating these approaches are described.
Keywords: Hamiltonian systems, symplectic numerical methods, energy conservation, molecular dynamics.
PACS 02.70.Ns, 45.20.dh, 45.50.Jf
F*ckin’ tremendous things here. I’m very glad to see your article. Thanks a lot and i’m looking forward to contact you. Will you please drop me a e-mail?
Undeniably imagine that that you said. Your favorite reason appeared to be at the web the simplest factor to keep in mind of. I say to you, I definitely get irked even as folks consider concerns that they plainly do not know about. You managed to hit the nail upon the top as well as defined out the entire thing with no need side-effects , folks can take a signal. Will likely be back to get more. Thanks
I was suggested this blog by my cousin. I am not sure whether this post is written by him as nobody else know such detailed about my difficulty. You are incredible! Thanks!
Very interesting info !Perfect just what I was searching for!
Fantastic beat ! I would like to apprentice at the same time as you amend your site, how could i subscribe for a blog web site? The account aided me a appropriate deal. I were tiny bit acquainted of this your broadcast offered brilliant clear concept
Hi there just wanted to give you a quick heads up. The words in your post seem to be running off the screen in Firefox. I’m not sure if this is a format issue or something to do with browser compatibility but I thought I’d post to let you know. The layout look great though! Hope you get the problem solved soon. Many thanks
My coder is trying to convince me to move to .net from PHP. I have always disliked the idea because of the costs. But he’s tryiong none the less. I’ve been using Movable-type on various websites for about a year and am nervous about switching to another platform. I have heard excellent things about blogengine.net. Is there a way I can import all my wordpress posts into it? Any help would be greatly appreciated!
FemiPro is a dietary supplement tailored specifically for women’s health, focusing on hormonal balance, energy, mood, and general well-being.
My brother suggested I might like this web site. He was totally right. This post actually made my day. You can not imagine just how much time I had spent for this info! Thanks!
I used to be suggested this web site by way of my cousin. I’m not positive whether this put up is written by means of him as no one else understand such specified about my trouble. You are wonderful! Thanks!