[gmx-users] a question related to gmx energy minimization

[Brett]

Dear All,
 
I just run the command gmx energy -f em.edr -o potential.xvg for my energy minimization step MD, but I find the RMSD given by this command is 142611, which I regard to be too high.
 
Will you please explain to me what leads to the so high RMSD (Err.Est is 53000, Tot-Drift is -341107 KJ/mol)?
 
I am looking forward to getting your reply.
 
Brett