[gmx-users] redundancies in the .itp file

David van der Spoel spoel at xray.bmc.uu.se
Wed Jun 16 12:52:32 CEST 2010

On 2010-06-16 00.50, Víctor Bahamonde wrote:
> Dear users
> I have created a .itp file with the program TopolGen, published in the
> website of GROMACS. to review the angles, I see that there are
> redundancies. This will affect the results of molecular dynamics
> calculation?. What should I do with them? (delete?)
Yes. You have to review any such topology carefully. Please check 
whether all angles and dihedrals (in particular impropers) are present 
as well.
> Thanks in advance!
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David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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