Dear Mark and Justin, Thanks a lot for the information
On 29 March 2017 at 18:33, Justin Lemkul <jalem...@vt.edu> wrote: > > > On 3/29/17 8:43 AM, Mark Abraham wrote: > >> Hi, >> >> The total potential energy has everything by definition, so I don't know >> what you're asking. >> >> Additivity of the components of the potential energy is an artefact of the >> construction of the model physics. While it is true that different >> physical >> phenomena underlie some of the components, the parameterization of the >> force field did not target meaningful decomposition of the potential >> energy. But you might be able to benefit from fortuitous cancellation >> effects when comparing such things. >> >> > Nitpick here: in CHARMM (and our polarizable model), we seek to get a > variety of QM interaction energies explicitly correct (interactions with > water, ions, other small molecules) so indeed there is some reliability in > these metrics with CHARMM. Of course, like all force fields, there is some > inherent error cancellation but we do make an effort to get all of this > kind of stuff right. Most other force fields, of course, do not, seeking > instead to get overall properties correct, leaving the details to be > debatable. We try to get it all :) > > -Justin > > -- > ================================================== > > Justin A. Lemkul, Ph.D. > Ruth L. Kirschstein NRSA Postdoctoral Fellow > > Department of Pharmaceutical Sciences > School of Pharmacy > Health Sciences Facility II, Room 629 > University of Maryland, Baltimore > 20 Penn St. > Baltimore, MD 21201 > > jalem...@outerbanks.umaryland.edu | (410) 706-7441 > http://mackerell.umaryland.edu/~jalemkul > > ================================================== > > -- > Gromacs Users mailing list > > * Please search the archive at http://www.gromacs.org/Support > /Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- ================================ *Saumyak Mukherjee* Junior Research Fellow Prof. Biman Bagchi's Group Solid State and Structural Chemistry Unit Indian Institute of Science Bangalore - 560012 Mob : 8017292426 Alternative e-mail : saumyakmukher...@gmail.com smukher...@sscu.iisc.ernet.in ================================ -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.