On Wed, Mar 20, 2013 at 10:18 AM, fantasticqhl <[email protected]>wrote:
> Hi all, > > I want to modify the vdw radii of some atoms, but I did not find the file > that I can edit for this purpose. I checked the file vdwradii.dat, but I > did not find the atoms that I want to modify. Could someone tell me where > I > can modify them? Thanks very much! > > The vdwradii.dat file is only used by genbox (and maybe genion, not sure) for solvation and molecule insertion. The radii of atoms are defined implicitly using the LJ parameters in the force field. Hacking these values may have negative consequences for the force field, since all terms are internally balanced. -Justin -- ======================================== Justin A. Lemkul, Ph.D. Research Scientist Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin ======================================== -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
