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

[Samantha Kaye]

I found out that is was the CH3 - C - O angle of my ACE cap that it was
complaining about.
I also found out that this should be a ga_30 type angle but that this
angle isn't defined in the ffG53a6.rtp file.
I added the angle type directly to the protein.itp file and now it runs.
Did I do anything I shouldn't have here? Is there any particular reason
why the angle in missing from the rtp file?
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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