Not all organics is polar, Justin. :-) Hydrogen bond length, and hence, energy are well limited by sigma in LJ. Even if dipole moments are overestimated by 20%, this should not lead to a proportional increase in the hydrogen bond strength.
On Sun, Jun 21, 2015 at 9:52 PM, Justin Lemkul <[email protected]> wrote: > > > On 6/21/15 9:07 AM, V.V.Chaban wrote: >> >> Actually, any existing field, since all of them -- to this or that >> extent -- were cteated under cluster-in-vacuum' approach. >> > > While most biomolecular force fields have their origins in gas-phase QM, > most ultimately target condensed-phase properties. Additive force fields > thus must overestimate gas-phase dipole moments on the order of ~20% or more > to capture proper liquid-phase properties. This is a reason why one will > see overly strong intramolecular hydrogen bonding in polyols, etc. > > -Justin > >> >> >> On Sun, Jun 21, 2015 at 3:02 AM, Swapnil Kate >> <[email protected]> wrote: >>> >>> Hello all, >>> Can any one please tell me which force fields are used for accurate >>> prediction of gas phases on organics? >>> RegardsSwapnil >>> >>> -- >>> 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 [email protected]. > > > -- > ================================================== > > 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 > > [email protected] | (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 [email protected]. -- 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 [email protected].
