> > Actually I think I am using the gromos force field. I have been using > Christopher Stiles page as a guide to get started with using CNT > http://cs86.com/CNSE/SWNT.htm. I realize now that all the modifications were > made to ffgmx files. So I believe I am using the gromos forcefield. Is the > forcefield used defined by the parameters? I have added nonbonded parameters > to ffgmxnb.itp as the following: > [ nonboned_params ] > O N 1 0.0069 1.4016E-05 > O O 1 0.0061 9.9676E-06 > N N 1 0.0076 1.8778E-05 > C O 1 0.0030 4.7908E-06 > C N 1 0.0033 6.5271E-06 > > and the same for pairtypes > [ pairtypes ] > C N 1 0.0033 6.5271E-06 > C O 1 0.0030 4.7908E-06 > N N 1 0.0076 1.8778E-05 > O O 1 0.0061 9.9676E-06 > O N 1 0.0069 1.4016E-05 > > I have put just 200 nitrogen molecules in a 24.7nm x 24.7nm x 12.3nm box > with a 10,10 cnt length 12.3nm. The nitrogen molecules appear to not even > interact with the cnt but it still flattens. Any ideas? >
Andy, Hi. Sorry for my English, what do you mean saying "cnt flattens"? Again, is everything right with your box side length. I mean if the cnt fits in the box (the rim atoms)? -- 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 gmx-users@gromacs.org 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
