[gmx-users] grompp erro

[Justin Lemkul]

On 1/19/14, 11:16 AM, Albert wrote:
> Hello:
> I am running command: grompp -f sample.mdp -c merge.pdb -p topol.top -o
> input.tpr -n
>
> but it failed with following messages:
>
>
> NOTE 1 [file sample.mdp]:
>    Setting nstcalcenergy (100) equal to nstenergy (50)
>
>
> NOTE 2 [file sample.mdp]:
>    nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting
>    nstcomm to nstcalcenergy
>
> Generated 71623 of the 71631 non-bonded parameter combinations
> Generating 1-4 interactions: fudge = 1
> Generated 45719 of the 71631 1-4 parameter combinations
>
> ERROR 1 [file topol.top, line 23560]:
>    No default U-B types
>

Google knows about dozens of posts about this error.  The list is archived for a 
reason!

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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