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

Brett brettliu123 at 163.com
Sun Apr 26 14:43:48 CEST 2015

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.

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