[gmx-users] em.mdp file

[Justin A. Lemkul]

Lara Bunte wrote:
> Hello
> 
> Is this em.mdp file correct for a simple MD simulation?
> 
> integrator = steep
> 
> nsteps = 200
> 
> nstlist = 10

You should set nstlist=1 for energy minimization (which is not, by definition, MD).

-Justin

> rlist = 1.0
> 
> coulombtype = pme
> 
> rcoulomb = 1.0
> 
> vdw-type = cut-off
> 
> rvdw = 1.0
> 
> nstenergy = 10
> 
> 
> Thanks for help
> Greetings
> Lara
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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