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

Justin Lemkul jalemkul at vt.edu
Wed Apr 25 03:11:13 CEST 2018

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 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


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