[gmx-users] mdrun error

[Mark Abraham]

>
> hi i am trying to run mdrun for protein in membrane system. When i run
> mdrun i get a warning

Check out the wiki link Justin provided. Also read
http://wiki.gromacs.org/index.php/Steps_to_Perform_a_Simulation and make
sure your setup regime is reasonable.

Also, when you run grompp, pay attention to the warning messages. You'll
get at least one for this .mdp file.

> my mdp file is:
> title                = popc128a
> integrator           = md
> define               = -DFLEX_SPC
> dt                   = 0.001
> nsteps               = 500
> nstxout              = 500
> ns_type              = grid
> pbc                  = xyz
> constraints          = hbonds
> constraints_algorithm= shake
> coulombtype          = PME
> vdwtype              = cut-off
> rcoloumb             = 1.0
> nstlist              = 10.0
> Tcoupl               = no
> pcoupl               = no
> compressibility      = 4.5e-5
> gen_temp             = 300
> gen_vel              = no
> Please help.
> Thanks in advance.

Mark