Unfortunatly It seems like my university has no contract to access this paper so I cant check the SI.
The ones I have are from http://dx.doi.org/10.7554/eLife.25844 (adjusted to better match the free energy of solvation in NMA). On 12/04/2017 07:53 PM, Justin Lemkul wrote: > > > On 12/4/17 12:21 PM, Daniel Bauer wrote: >> Hello, >> >> I finally found my error in the conversion. As always, the devil is in >> the detail. I was under the assumption that parameters listed in the >> original forcefield files (toppar) are also sigma and epsilon values. >> However, as you know, the original files list Rmin values (and not >> sigma). >> >> With the correct conversion term: >> >> eps = Rmin/(10*2^(1/6)) >> >> I can now reproduce the conversion of the numbers from the charmm >> implementation to gromacs (and thus know how to apply my NBFIX for this >> value). > > I don't know what NBFIX you might have, but FYI there is a value that > will become official in the next release of the force field. We've > validated it against proteins and nucleic acids. See the SI of > http://dx.doi.org/10.1128/AAC.01572-17 > > -Justin > -- Daniel Bauer, M.Sc. TU Darmstadt Computational Biology & Simulation Schnittspahnstr. 2 64287 Darmstadt ba...@cbs.tu-darmstadt.de Don't trust atoms, they make up everything. -- 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.
