[gmx-users] problem with Mn2+

David spoel at xray.bmc.uu.se
Wed Mar 9 19:35:12 CET 2005

On Wed, 2005-03-09 at 14:35 -0300, Maximiliano Figueroa wrote:
> Dear Gromacs  users:
>                                    We are working with a protein that include 
> Mn2+ in the active site, using the parameter presented here some time ago, we 
> were able to run some MD, but the Mn2+ fly away from the active site.
> We try distance restraints but we received a error 
> Fatal error: [ file "mutanteSI.top", line 18748 ]:
>              Atom index (1118) in distance_restraints out of bounds (1-1)  ??
> Any hint to keep the Mn2+ in the active site will be relly very appreciate!!
Mn2+ has to be part of the protein to be able to use distance
restraints. Are you sure force field is correct and ligation is not
>                                                                Two crazy boy
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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://xray.bmc.uu.se/~spoel

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