[gmx-users] problem with Mn2+
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
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