[gmx-users] Gromacs 2018.1 Errors while working with tutorial; gromacs.org_gmx-users Digest, Vol 168, Issue 101

[Justin Lemkul]

On 4/23/18 11:57 PM, Adarsh V. K. wrote:
> Dear Justin A. Lemkul,
>
> Thank you for the suggestions. Would you please suggest how the 
> modifications can be applied? (In an example)
>
> 1) -maxwarn
> Is it
> gmx grompp -f ions.mdp -c 1AKI_solv.gro -p topol.top -o ions.tpr -maxwarn
>

The -maxwarn takes an integer argument of how many warnings are allowed. 
You would need -maxwarn 1.

> 2) ' remove PME from the .mdp file ' - how we can achieve this - just 
> comment / delete the PME line? or can you attach a modified .mdp file?
>

Just change it to "coulombtype = cutoff"

I'm working on revising the tutorials for the 2018 series but they will 
not be done until later this summer.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129
http://www.thelemkullab.com

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