I am looking forward to learning how to parameterize a classical force field for the interaction of water and graphene with a fluc-q potential. In particular, I'd like to use QTPIE, which should give (supposedly) the best results. However, I cannot find any popular MD code that has it fully implemented. Would you know of one that you would recommend? Thanks in advance.
Dear Marcos,
Have a look to the code https://code.google.com/archive/p/qtpie/. It can be interfaced with Tinker. Regarding the force field parameterization, you might have a look on ff parameterization features of the code GULP (https://nanochemistry.curtin.edu.au/gulp/overview.cfm).
Best regards,
Viorel
Hi Viorel,
Thanks for the tip. I tried compiling the qtpie code, but without success - I hadn't realized it was just an interface. Thanks also for the tip on Gulp parameterization features, I wasn't aware of them and I'll certainly look them up!
Best,
Marcos
Dear Marcos,
You are welcome. Gulp is doing the FF parametrization, but only for the force fields (and their mixtures) that are implemented in it. Regarding the charge equilibration, there are some force fields included in LAMMPS that consider qeq. For your system, I suppose that ReaxFF and COMB force fields with qeq might be a choice.
Best regards,
Viorel
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