[gmx-users] OPLS-AA methanol model
auryn_valemig at libero.it
Fri Jul 25 14:32:37 CEST 2008
Hi to everybody!!!
I have some problem in understanding which geometry of methanol is used by the OPLS- all atom force field (JACS, 1996, 118, 11225). Do you know if it is the experimental geometry (determined by Lees and Baker- j. chem phys. 1968, 48, 5299)? In the paper published on JACS in 1996 there are no details on the geometries of the models they are parametrizing.
Moreover, do you know if I can find somewhere the topology file for this methanol model (from the download topologies page I've downloaded the topology but there are no geometric parameters- distances, angles and diedrals.)
Thank you in advance
More information about the gromacs.org_gmx-users