On 11/04/12, Chrisostomos Batistakis <tomyvanba...@gmail.com> wrote:
> Dear Mark > > I have already checked both sections but I don't understand.. That's why I am > asking for help :-) Then you'll have seen that by construction the shifted potential is zero above the cutoff. The question of truncation does not arise. Mark > > > On Wed, Apr 11, 2012 at 12:18 PM, Mark Abraham <mark.abra...@anu.edu.au> > wrote: > > > > > > > > > > On 11/04/12, Chrisostomos Batistakis <tomyvanba...@gmail.com> wrote: > > > > > > > > Dear all > > > > > > I am looking in the manual but I don't understand... > > > > > > When using vdw-type =cut-off in the .mdp file, is the LJ potential only > > > truncated in the cut-off distance rc, or is it also shifted in order to > > > avoid discontinuity when rij=rc ? > > > > > > If no, how can I have a shifted and truncated LJ potential? > > > > > > > > > > > > > Please check out the manual. Sections 4.1 and 7.3.11 come to mind. > > > > > > Mark > > > > -- > > 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 > > > > > >
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