[gmx-users] Add residue to force field
Mahdi Sobati Nezhad
mahdisobatinezhad at gmail.com
Thu Oct 18 00:41:39 CEST 2018
For my MD I need a GTP residue. So I made it by modifying ATP residue in
gromos 54A7 force field by guanosine base.
First time I save it in GTP.rtp and my energy minimisation steps was 30,000
steps because of one atom in GTP.
In next try I add GTP residue in aminoaciduria.rtp which contains all amino
acids even ATP residue. My energy minimisation steps was about 3,000 steps
because of one atom in my ligand!
Why this happened?!
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