[gmx-users] error "No such moleculetype W"

Justin Lemkul jalemkul at vt.edu
Mon Dec 17 15:31:34 CET 2012

On 12/17/12 9:24 AM, Kieu Thu Nguyen wrote:
> Dear All,
> When i do the "Step Four: Adding Ions"in the tutorial "KALP-15 in DPPC", it
> appears the error:
> Fatal error:
> No such moleculetype W
> I checked .top file and included.itp files, they have definded water
> molecule type name is "W".
> What happens ?

There's got to be something wrong with what's #included or how it's named.  The 
error is pretty straightforward.

Also note that you are not, in fact, doing the tutorial - you are following its 
suggested method with some different system.  I cannot guarantee that the 
tutorial is suited for whatever you're trying to do.  The workflow might be 
similar, but other aspects (practical considerations, .mdp files, etc) may be 



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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