[gmx-users] berger-oplsaa combination for DPC micelle
Low Soo Mei
lowsm at bii.a-star.edu.sg
Wed Jun 4 14:04:01 CEST 2008
Hi Gromacs users,
I am trying to simulate a protein with a micelle, and have used dpc.itp
from Dr. Tieleman's site. I have also introduced parts of lipid.itp
into ffoplsaanb.itp and ffoplsaabon.itp in accordance with Chris Neale's
half-epsilon double-pairlist method. But when I issue a grompp command
for minimization, grompp gives a fatal error that the "Bonded/nonbonded
atom type 'CH3' not found!". This atom type CH3 is present in dpc.itp.
I am now wondering if I can match this to some existing atom in the
oplsaa and how I might go about choosing which atom.
I would be grateful for your advice, and am happy to attach files if needed.
More information about the gromacs.org_gmx-users