[gmx-users] Can I delete Mn^2+ ion from a protein molecule and then run MD?

Hu Zhongqiao zhongqiao_hu at nus.edu.sg
Thu Nov 9 09:09:10 CET 2006

Dear All,
I want to do MD for a protein crystal containing Mn^2+ ion. Because
gromacs has not provided the force field for Mn^2+ ion, I want simply
delete Mn ion and then run MD. Will this lead any consequences making
the MD results unacceptable?  If so, what else should I do instead? 
Zhongqiao Hu
Lab E5-04-27
Tel: 65161946(O)
Department of Chemical and Biomolecular Engineering
National University of Singapore
117576, Singapore
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