[gmx-users] Question about omega torsion

[Hua Wong]

After some time fiddling with the parameters of the new minimisation engines (both CG or SD), I think I got them pretty much in hand now. It works pretty well.

However, I still find omega angle torsion deviation (using procheck), although lesser than with NAMD for example. Is there any other parameters I can refine in order to decrease (or make vanish) the number of peptide omega angles deviation?

I use double precision GROMACS, and tried CG and l-bfgs. I work on quite a big system (400 res. more or less).

Thanks

############################################# The .mdp file.
title                    = GMXminiomega
cpp                      = /lib/cpp
include                  = -I../top
define                   = -DFLEXIBLE
integrator               = cg
emtol                    = 500
emstep                   = 0.1
nstcgsteep               = 1
nsteps                   = 3000
nstxout                  = 10
xtc_grps                 = Protein
energygrps               = Protein
nstlist                  = 5
ns_type                  = grid
rlist                    = 1.
vdwtype                  = cut-off
coulombtype              = cut-off
rcoulomb                 = 1.
rvdw                     = 1.