Hi Elisabeth, You could check the following paper: D. van der Spoel and P. J. van Maaren. The origin of layer structure artifacts in simulations of liquid water. J. Chem. Theory Comput., 2:1, 2006.
Aldi On Fri, Feb 10, 2012 at 4:58 PM, Mark Abraham <[email protected]> wrote: > On 11/02/2012 12:52 AM, Elisabeth wrote: > > Hello all, > > Does the shift function use group based truncation? > > > See the discussion of charge groups in manual section 3.4.2. > > > In the manual I see: by using shifted forces there is no need for charge > groups (=group based?!) in the neighbor list? > > Can anyone shed some light on calculation of shifted forces? > > > What's not clear from the above and 4.1.5? > > Mark > > > Thanks, > Eli > > > > > -- > 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 -- 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
