[gmx-users] User-defined Potentials in Gromacs
cchan2242-c at my.cityu.edu.hk
Wed Feb 26 05:04:44 CET 2014
Hello everyone here!
Currently I want to define a user-defined potentials for the purpose of
doing molecular dynamics by interaction between certain atoms only.
So I'm giving up the all-atom simulation and so the previously defined
potentials in Gromacs which comprehensively includes interaction between all
I have looked up "tabulated potential" in the manual and also the suggested
document, neither of them actually helps the situation.
As I am trying to use potentials from another paper which is much more
complicated than the form of l-j potentials.
Is there any way that I can redefined the form of the potentials? Or I have
to turn my potentials into the form of l-j potentials introduced in the
documents then input my own parameters?
Anyone had experience with this is greatly appreciated.
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