[gmx-users] error "No such moleculetype W"
Kieu Thu Nguyen
kieuthu2212 at gmail.com
Mon Dec 17 17:38:25 CET 2012
Thank Justin ! I found my mistake. But when i type the next command line
genion -s ions.tpr -o system_solv_ions.gro -p topol.top -pname NA -nname
CL -nn 4
and choose group 0 (system), the error is
No line with moleculetype 'System' found the [ molecules ] section of file
the section [molecules] in my tolpol.top file is
[ molecules ]
; Compound #mols
Should i add "System" into topol.top file ?
On Mon, Dec 17, 2012 at 9:31 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 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",
>> 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 different.
> 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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