Hello everyone,
I am looking for a script that allows the calculation of the average position of each atom from an MD trajectory generated by GULP or Forcite, and possibly also the standard deviation from this average position. The idea is to check whether the atoms oscillate around their equilibrium position during the MD simulation, or whether they are significantly displaced into other regions of the structure.
Has anybody worked on something like this?
Thank you, best regards,
Michael
I am looking for a script that allows the calculation of the average position of each atom from an MD trajectory generated by GULP or Forcite, and possibly also the standard deviation from this average position. The idea is to check whether the atoms oscillate around their equilibrium position during the MD simulation, or whether they are significantly displaced into other regions of the structure.
Has anybody worked on something like this?
Thank you, best regards,
Michael