[gmx-users] Possibility of adding external forces to simulating molecules

Lovuit CHEN lovuitchen at outlook.com
Tue Jan 30 16:41:00 CET 2018


When doing MD simulation of certain molecule, is it possible to add some external forces (besides already generated standard force field) (e.g. add some constant to the forces, or to some orders of the position change, etc) to one or more atoms in the molecule, to change the equation of motion of that particular atom during simulation while keeping everything else intact?  Can this be done by changing of parameters of input topology file, or maybe other ways around (e.g. small changes of the source code)?

Thank you very much!


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