Hello GROMACS users, This is Ali, I'm new to Gromacs and doing MD simulation of nitrogen at super critical point.The structure I use is different from regular nitrogen (N-N). As you know N atom has a negative charge which means the nitrogen molecule will be negatively charged, therefore I need to use massless and charged virtual site to equilibrate the molecule. I have looked on the tutorial about CO2 to produce the XXX.itp but didnot work with me. Could anyone have done it before tell me how to do it ?
Here are the parameters: N :mass =14.0067, epsilon =(0.3026 KJ/mol), sigma =(0.332 nm), Charge =(-0.482 e). XX (massless, charged particle ):mass =0, epsilon=0, sigma=0 Charge= 0.964 e. Thank you very much. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
