Secondarily, one could use the same cut-off for LJ and electrostatics, and treat their respective lattice components however you like. This simplifies implementations for computing short-ranged interactions, while facilitating iso-accuracy load balancing across heterogeneous compute units.
Mark On Wed, Aug 28, 2013 at 10:08 AM, David van der Spoel <sp...@xray.bmc.uu.se> wrote: > On 2013-08-28 09:31, rajat desikan wrote: >> >> Hi, >> What is LJ PME? I googled it and got this publication? >> http://pubs.acs.org/doi/abs/10.1021/ct400146w >> >> So, LJ will not be cut off at some r, but you will have a real+fourier >> part >> similar to electrostatics. Is that LJ PME? What are the advantages? >> > http://pubs.acs.org/doi/abs/10.1021/ct400140n > >> >> On Wed, Aug 28, 2013 at 12:36 PM, Mark Abraham >> <mark.j.abra...@gmail.com>wrote: >> >>> Lennard-Jones PME is planned for 5.0 >>> >>> Mark >>> On Aug 28, 2013 8:36 AM, "Gianluca Interlandi" >>> <gianl...@u.washington.edu> >>> wrote: >>> >>>> Hi! >>>> >>>> Just wondering whether gromacs has (or plans to implement) a correction >>>> for the loss of long range LJ interactons? Something similar to >>>> LJcorrection in NAMD or IPS in CHARMM. >>>> >>>> Thanks! >>>> >>>> Gianluca >>>> >>>> ------------------------------**----------------------- >>>> Gianluca Interlandi, PhD gianl...@u.washington.edu >>>> +1 (206) 685 4435 >>>> http://artemide.bioeng.**washington.edu/< >>> >>> http://artemide.bioeng.washington.edu/> >>>> >>>> >>>> Research Scientist at the Department of Bioengineering >>>> at the University of Washington, Seattle WA U.S.A. >>>> http://healthynaturalbaby.org >>>> ------------------------------**----------------------- >>>> -- >>>> gmx-users mailing list gmx-users@gromacs.org >>>> http://lists.gromacs.org/**mailman/listinfo/gmx-users< >>> >>> http://lists.gromacs.org/mailman/listinfo/gmx-users> >>>> >>>> * Please search the archive at http://www.gromacs.org/** >>>> Support/Mailing_Lists/Search< >>> >>> 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< >>> >>> 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 >>> >> >> >> > > > -- > David van der Spoel, Ph.D., Professor of Biology > Dept. of Cell & Molec. Biol., Uppsala University. > Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. > sp...@xray.bmc.uu.se http://folding.bmc.uu.se > > -- > 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
