QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: frank on March 30, 2015, 11:51

Title: Questions on MD simulaton
Post by: frank on March 30, 2015, 11:51

I am  performing  a MD simulation in ATK. But I have two questions:
1.I choose NVT Berendsen for NVT simulations,but I don't find the algorithm for Newton's Law which offers?
2.where can I set boundary conditions?
Thank you!

Title: Re: Questions on MD simulaton
Post by: kstokbro on April 1, 2015, 10:36

Please try:
http://www.quantumwise.com/publications/tutorials/item/732-basic-molecular-dynamics-tutorial