[gmx-users] HG at active site of alcohol dehydrogenase
mahnam at ibb.ut.ac.ir
Tue May 1 12:05:37 CEST 2007
In God We Trust
Hello Dear GMX users
I want to do MD simulation on alcohol dehydrogenase.When I make topology
file for this protein , gromacs uses cysH for cys that is connected to Zn in
active site. How can I make topology file without HG.
pdb2gmx doesn't have option for CYS without HG and also I can't use -ss
I addition I changed HG to DUM and put 0 for its mass, but grompp don't
accept mass of 0 for this DUM atom.
Many thanks in advance for your help and your reply.
Institute of Biochemistry and Biophysics (IBB)
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