[gmx-users] redundancies in the .itp file

[David van der Spoel]

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!
>
>
> ------------------------------------------------------------------------
> Ahora Hotmail es un 70% más veloz. Acceder a tu casilla nunca fue tan
> rápido. Ver más <http://www.descubrehotmail.com/velocidad.asp >
>


-- 
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