[gmx-users] LINCS warnings (6153)

Ernesto Andres Román indio18 at hotmail.com
Thu May 28 20:10:54 CEST 2009

Dear gmx-user,
                           Im just making my first moves in protein dynamics simulation. Ive done some tutorials and peptide-water simulations. But now im intending to change the solvent to CCL4. Ive got the solvent parameters, made the topology file, and the .gro file with the solvent and peptide together. When I run mdrun commando an error message displays:
Fatal error:
Too many LINCS warnings (6153)
If you know what you are doing you can adjust the lincs warning threshold in your mdp file
or set the environment variable GMX_MAXCONSTRWARN to -1,
but normally it is better to fix the problem

My .mdp file is:
define              = -DFLEXIBLE
constraints         = none
integrator          = steep
dt                  = 0.002     ; ps !
nsteps              = 400
nstlist             = 10
ns_type             = grid
rlist               = 1.0
coulombtype         = PME
rcoulomb            = 1.0
vdwtype             = cut-off
rvdw                = 1.4
fourierspacing          = 0.12
fourier_nx        = 0
fourier_ny        = 0
fourier_nz        = 0
pme_order         = 4
ewald_rtol        = 1e-5
optimize_fft            = yes
;       Energy minimizing stuff
emtol               = 1000.0
emstep              = 0.01

Do you know what could be happening, and more important, how to solve it or where to look for the problem ?

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