[gmx-users] OPLSS-AA

David van der Spoel spoel at xray.bmc.uu.se
Tue Feb 21 16:42:17 CET 2006

Adriana Pietropaolo wrote:
> sorry Mark,
> I hope to be more clearly
> this is the error message:
> Found 265 phi-psi combinations
> Fatal error: Dihedral around 21,27 not found in topology
g_rama is not compatible with OPLS because it has hardcoded dihedrals in 
  the program.


> and in a last gromacs mail I found this:
> Hi David, 
>>>> I suspect it's a force field problem, that is you used OPLS, whereas 
> I'm
>>>> afraid to admit that part of this code expects the topology to have
>>>> gromos-like dihedrals. If this is the case you coud remake a topology
>>>> using the ffgmx2 force field and use that for this analysis only.
> So, I would like to know if there's a g_rama error, or a more serious 
> problem with the reading of parameter file of OPLSS-AA, implicating the 
> goodness of my protein dynamics,
> thanks and sorry again,
> Adriana
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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://folding.bmc.uu.se

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