[gmx-users] unstable system

[Justin Lemkul]

On 4/19/13 1:18 PM, Shima Arasteh wrote:
> Lets check the minim.mdp settings:
>
> ( ff applied is charmm36)
> define         = -DPOSRES
> integrator    = steep
> emtol        = 100.0
> emstep            = 0.01
> nsteps        = 50000
> nstlist        = 1
> ns_type        = grid
> rlist        = 1.2
> rlistlong       = 1.4
> coulombtype    = PME
> rcoulomb    = 1.2
> rvdw        = 1.2
> vdwtype         = switch
> rvdw_switch     = 1.0
> pbc        = xyz
>
>
> I would be grateful for your suggestions.
>

I see no reason to use restraints (doing so defeats the purpose of EM), but 
otherwise the settings are fine.

-Justin

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

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