[gmx-users] Trajectory correction for pbc before H-bond analysis

Agnivo Gosai agnivogromacs14 at gmail.com
Tue Mar 15 02:09:33 CET 2016

Dear Users,

I always do pbc correction for the trajectory before doing RMSD, Radius of
Gyration and COM separation analysis for my protein-ligand complex.

Is pbc correction recommended before doing H-bond analysis ? I have 20 long
simulations and I need to do a quick H-bond analysis for them. So, I was
thinking if I could skip that step for now.

Thanks & Regards
Agnivo Gosai
Grad Student, Iowa State University.

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