[gmx-users] Pulling Simulation Query

Natalie Stephenson Natalie.Stephenson at postgrad.manchester.ac.uk
Mon Sep 27 13:31:42 CEST 2010

 Hi ...

Just wondering if there's a way, during pulling simulations, to immobilise say the C-terminus of the protein.

I've been running through the 'Umbrella Sampling' tutorial with my own protein.  Within this tutorial the ChainB is used as the immobile reference - so it is this that is position restrained.  Is there a way of position restraining just one amino acid? How would I specify that in the topology file?


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