[gmx-users] grompp error

[Justin A. Lemkul]

On 4/22/12 11:49 PM, Nilesh Dhumal wrote:
> Hello,
>
>
>
> I am doing solvation dynamics for my system.
>
>
>   When I am running grompp command I get  the error.
>
> grompp -f md.mdp  -c  solvent-bmi-pf6-128.pdb   -p
> solvent-bmi-pf6-128.top  -o md-rerun.tpr
>
>
> Fatal error:
> No such combination rule 0
>
> I using Gromacs VERSION 4.0.5.
>
>
> What this error means?
>

It means what it says - your force field (presumably a custom one) is using an 
invalid combination rule.  See manual section 5.3.3 for valid options, then 
check the [defaults] directive for your force field and amend appropriately.

-Justin

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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