[gmx-users] Error in grompp minimization

[Justin Lemkul]

On 6/10/13 8:51 PM, Souilem Safa wrote:
> Dear gromacs users,
>
> I'm trying to simulate a single molecule in cyclohexane.
> I made a box of my molecule using editconf command and next I solvate with
> cyclohexane using genbox command :
> genbox -cp newbox_DRG.gro -cs chx.gro -p chx_DRG.top -o chx_DRG.gro
>
> I did next a position restraint in the topolgy file and I tried to
> minimize, i got this fatal error:
> Fatal error:
> No such moleculetype CHX
>
> What could be the origin of this error.

You probably forgot to #include the topology that introduces CHX as a valid 
[moleculetype].

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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