> Date: Tue, 12 Aug 2008 16:36:16 -0500 > From: "Andy Shelley" <[EMAIL PROTECTED]> > Subject: [gmx-users] Force Field Parameters Nitrogen and Oxygen > To: [email protected] > Message-ID: > <[EMAIL PROTECTED]> > Content-Type: text/plain; charset="iso-8859-1" > > I am trying to simulate air and have not been able to find force field > parameters for a Nitrogen Nitrogen bond or Oxygen Oxygen bond. If you could > please direct me to where these could be found I would appreciate it. > > Thanks, > Andy
There is a multitude of ways to deal with your system. It's very pity you don't say us what you want to simulate exactly. I think even if you use rigid O-O and N-N molecules it will not affect the results of your simulation in most cases. Of course, it depends on which properties you want to calculate exactly. If you are about to simulate not air (telling the truth, it's not an up-to-date task) but something in the air atmosphere, you may want to use a 1-atom model for each gas component. Although I'm sure proper N2 and O2 models can be easily found in literature. The force bond constants are in fact similar enough to one another and you may point out a constant for an atom pair resembling yours. However, I cannot suggest you this way as absolutely correct one. -- Vitaly V. Chaban School of Chemistry National University of Kharkiv Svoboda sq., 4, Kharkiv 61077, Ukraine email: [EMAIL PROTECTED] skype: vvchaban _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
