Dear Gromacs Users! I'm investigating activation of the GPCRs receptor in the membrane Because of potentialy long time required for the activation of such receptors I want to perform some sort of steered MD simulation. For example I I want to change rotameric dihedrals of some important swith residues during the productiv MD run to simulate destabilisation of some cruisial interactions wich stabilise innactive conformation of the receptor.
some example of such simulation without required detailes could be found here http://pubs.acs.org/doi/abs/10.1021/bi0506019 Could you provide me with the simlest example of methodology of such dihdral changes during simulation as well as application of some external forces on the specified objects? James
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