QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: shyama on October 6, 2018, 11:53

Title: molecular dynamics for liquids
Post by: shyama 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?

Title: Re: molecular dynamics for liquids
Post by: Petr Khomyakov 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.