[gmx-users] how to simulate the transformation of loop
aixintiankong at 126.com
Wed Apr 17 03:15:55 CEST 2013
In my system ,the loop is part of the active pocket of the protein. when the ligand is absent, the loop is disordered and if the ligand is present , the loop can transform into helix. i don't know how to the simulate the state of the shape of the loop at the different the situation. During the simulation, should i set the specific parameters in the mdp , such as temperature or the others
please give me some advice .thank you !
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