Dear Mark Many thanks for your responces.
Yes, of course I have seen that. But what I am asking is if when using * vdw-type=cut-off* the potential is shifted acoording to the following equation: VLJ=V(r)-V(rc) for r<rc Regards, Chrysostomos On Wed, Apr 11, 2012 at 1:01 PM, Mark Abraham <mark.abra...@anu.edu.au>wrote: > > > 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 >> > > > > -- > 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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