FudgeLJ does only work when the pairs are generated automatically. If they are specified explicitly as in the Gromos forcefields, FudgeLJ has no effect.
Andreas ________________________________________ From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] On Behalf Of Justin A. Lemkul [jalem...@vt.edu] Sent: 01 June 2011 20:38 To: Discussion list for GROMACS users Subject: Re: [gmx-users] scaling non-bonded interactions Da-Wei Li wrote: > I remember that 1-4 won't be scaled in the free energy code, right? > True, but the desired 10% scaling in this case can be applied by changing the FudgeLJ and FudgeQQ values of the force field, I believe. -Justin > dawei > > On Wed, Jun 1, 2011 at 3:24 PM, Justin A. Lemkul <jalem...@vt.edu > <mailto:jalem...@vt.edu>> wrote: > > > > Kukol, Andreas wrote: > > Hello, > Is it possible to globally scale all non-bonded interactions by > a factor ? I know there are energy exclusion groups, but that > is an all or nothing approach, while I would like to reduce > non-bonded interaction potentials to e.g. 10% of their normal value. > > If this is not possible, I suggest to have this as an option in > the mdp-file. > > > You can do this with the free energy code. > > couple-moltype = system > init_lambda = 0.9 > couple_lambda0 = vdw-q > couple_lambda1 = none > > Please note, though, that such settings will result in massive > performance loss, even for small systems. There is an open issue on > the redmine server about this, but no resolution yet. > > -Justin > > -- > ======================================== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080 > <tel:%28540%29%20231-9080> > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > -- > gmx-users mailing list gmx-users@gromacs.org > <mailto: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 > <mailto:gmx-users-requ...@gromacs.org>. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > -- ======================================== Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar MILES-IGERT Trainee 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
