[MMTK] changing charge of one atom

Davide Ricci phd.davide.ricci at gmail.com
Mon Mar 19 10:27:14 UTC 2007


Dear all,
I'd like to be able to change the charge of a molecule in my Universe. For
example, suppose I created an universe of 128 molecules of water,
equilibrated and at a certain density. Now I want to perform a MD and, every
200 steps, take a snapshot of the systems, select one or more molecules,
change the charge parameter of the FF and calculate the potential energy. Is
it possible ?
How can I change the charge of a molecule, once I've created the Universe ?

Bests
Davide
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