[gmx-users] Simulation a labeled protein

Faezeh Nami fnami83 at gmail.com
Thu Jul 21 11:43:37 CEST 2011

Dear all

I am trying to simulate a protein which a label  (a small organic molecule)
is covalently attached to a cysteine. Worth to say there is no label in the
original pdb file of protein and it was attached to the Cys. using a
Should I insert the label parameters into the conf.gro file or I need to
modify a force field? If there is someone who has experiences in such
systems, please have some advice.

Thanks in advance,
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