Justin, so following to that equation the alteration of sigma will affect on both C6 and C12 ( attractive and repuslive terms). I dont quite understand how such modifications of the c6 and c12 params will change vdw radius of atom. I need some example to understand it :(
James 2013/1/17 Justin Lemkul <jalem...@vt.edu>: > > > On 1/17/13 9:51 AM, James Starlight wrote: >> >> Bogdan, >> >> It's not clear for me how I could change sigma with fixed epsilon in >> case of using (A/R)^12-(A/R)^6 form of LJ. In that case sigma and >> epsion depends both on A and B so changing A or B we will influence >> both sigma and epsilon. >> > > From manual section 5.3.2, equation 5.1 (also available on Wikipedia and > wherever else you might Google): > > C6 = 4 * epsilon * sigma^6 > C12 = 4 * epsilon * sigma^12 > > It's therefore very easy to recalculate C6 and C12 simply by altering sigma, > not that I advocate for doing so in a general sense. But that's how you'd > do it. > > > -Justin > > -- > ======================================== > > Justin A. Lemkul, Ph.D. > Research Scientist > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the www > interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
