[gmx-users] grompp warning - serious or not?

[Samantha Kaye]

It is complaining about my ACE cap in the .itp file Do you have any tips
on tracking down the problem please?
Also, the error lines after the warning (the ones that start
"Excluding...") are they related to the warning above or a separate issue?
Regards
Sam

David van der Spoel wrote:

>On Tue, 2005-03-01 at 10:57 +0000, Samantha Kaye wrote:
>
>
>>Hi,
>>I have been getting this warning when running grompp in gromacs 3.2.1
>>and using the ffG53a6 forcefield:
>>WARNING 2 [file "1S50_protein.itp", line 9698]:
>>  No default G96Angle types, using zeroes
>>Excluding 3 bonded neighbours for Protein 1
>>Excluding 3 bonded neighbours for GLT 1
>>Excluding 1 bonded neighbours for HOH 359
>>Excluding 2 bonded neighbours for SOL 24471
>>
>>Is this a serious problem or should I ignore it?
>>
>>
>Yes. Fix it.
>
>
>>TIA
>>Sam
>>_______________________________________________
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>>
>--
>David.
>________________________________________________________________________
>David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
>Dept. of Cell and Molecular Biology, Uppsala University.
>Husargatan 3, Box 596,          75124 Uppsala, Sweden
>phone:  46 18 471 4205          fax: 46 18 511 755
>spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
>++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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--
***********************************************************************
Samantha L. Kaye               		e-mail: samantha at biop.ox.ac.uk
Lab. of Molecular Biophysics        phone: 	01865-275275
Dept. of Biochemistry               fax: 	01865-275182
University of Oxford
South Parks Road                    http://sansom.biop.ox.ac.uk/samantha
Oxford
OX1 3QU
U.K.
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