Re: [gmx-users] error in hydrocarbon dihedrals of opls-aa?

Am 07.05.2010 16:03, schrieb David van der Spoel: On 5/7/10 8:45 AM, Markus Tusch wrote: Hi everybody, I've just compared the following opls-aa torsional parameters for hydrocarbons given in J. Comp. Chem., Vol. 18, No. 16, 1955 - 1970 (1997) as well as in J. Comp. Chem., Vol. 23, N

[gmx-users] error in hydrocarbon dihedrals of opls-aa?

-0.05 0.200 There's obviously a difference. Is there another source for the latter parameters which I just wasn't able to find? I know that the numbers in Gromacs were updated in 1999. Cheers, Markus -- Markus Tusch M.Sc. University of Paderborn Faculty of Science Departme

Re: [gmx-users] False C6/C12 parameter for DMSO and chloroform in GROMOS 45a3 force field (ffG45a3)

n reparametrized for the 45a3 force field. Cheers, Roman On Mon, Jul 6, 2009 at 5:07 PM, Markus Tusch wrote: Roman Affentranger schrieb: Dear gmx-users (and developers ;-) I believe there are false LJ pair-parameters in gromacs' implementation of the GROMOS 45a3 force field fo

Re: [gmx-users] False C6/C12 parameter for DMSO and chloroform in GROMOS 45a3 force field (ffG45a3)

Roman Affentranger schrieb: Dear gmx-users (and developers ;-) I believe there are false LJ pair-parameters in gromacs' implementation of the GROMOS 45a3 force field for interactions between the atoms of DMSO, and between the atoms of chloroform. The C6/C12 pair paramteters for CDMSO-SDMSO, ODMS

[gmx-users] dmso topology

Hi everybody, I am currently doing MD simulations with Gromacs-4.0.2 (ffG45a3) using dmso as solvent. While checking the topology dmso.itp, which is given in /gromacs-4.0.2/share/gromacs/top, I have noticed some inconsistencies compared to the default parameters for dmso given in ffG45a3bon.it