Author Topic: molecular dynamics for liquids  (Read 166 times)

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Offline shyama

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molecular dynamics for liquids
« on: October 6, 2018, 11:53 »
Sir

I am trying to simulate a system of ionic liquids using reaxx force field available here with prerequisites from publications regarding temperature and time steps.But I find in the output files that the molecules dissociate.How do I rectify this?

Offline Petr Khomyakov

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Re: molecular dynamics for liquids
« Reply #1 on: October 8, 2018, 11:53 »
Please be more specific on what are your actual problem and question, and what system, force-field and publications you are talking about.