[gmx-users] problem with Mn2+

Maximiliano Figueroa maxfigue at gmail.com
Wed Mar 9 18:35:05 CET 2005

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!!

                                                               Two crazy boy

More information about the gromacs.org_gmx-users mailing list