[gmx-users] Problem with mdrun!

[Justin A. Lemkul]

> tcoupl                   = Berendsen
> tc-grps                  = Protein SOL DRG Cl
> tau_t                    = 0.1 0.1 0.1 0.1
> ref_t                    = 300 300 300 0.1

This could also be a problem.  Never couple solvent and ions separately.  Also
note that you have your temperature of Cl set for 0.1 K!

> Pcoupl                   = Berendsen
> tau_p                    = 1.0
> compressibility          = 4.5e-5
> ref_p                    = 1.0
> gen_vel                  = yes
> gen_temp                 = 300
> gen_seed                 = 173529
> constraints              = all-bonds
> --------------------------
>
> Many thanks in advance!
>
>
> Kind Regards,
> Blaise
>

-Justin

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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080
http://bevanlab.biochem.vt.edu/Pages/Personal/justin/

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