[gmx-users] run MD in vacuum

[Justin Lemkul]

On 12/5/19 8:59 AM, HERNANDEZ ALBA Oscar (ECPM) wrote:
> Hello Justin,
>
>   
>
>                  I am starting using gromacs and I am still discovering all
> the different possibilities that this software offers. However, I want to
> run MD in vacuum, not in solution. I read that the newest versions of
> gromacs (from 2019) allows to perform molecular dynamics in vacuum with
> Verlet integration. However when I run the calculations with the vacuum
> conditions (rlist, rcoulom, and rvdw = 0, and pbc=no), I get an error
> message suggesting that I have to put a cut-off for all these non-bonded
> interactions, along with the activation of periodic boundary conditions.
> Is there any way to perform MD in vacuum with Verlet integration? If this
> is the case, please could you send me the specific conditions that I have
> to specify in the mdp file to run it properly?
>
>   

I have no experience with running vacuum calculations in the latest 
version. Hopefully someone else on the list can help.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
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Virginia Tech Department of Biochemistry
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jalemkul at vt.edu | (540) 231-3129
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