QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: luke419 on August 17, 2012, 06:05

Title: the questions on NVT MD
Post by: luke419 on August 17, 2012, 06:05

I'd like to perform molecular dynamics simulation of graphene at 298 K and I have some questions it as follows.

1. Is it available to perform NVT simulation in ATK in addition to NVE?
   If so, can we perform in it in VNL as one of the basic tasks?

   It is written that assignment of temperature is not described in the manual in the previous post of the forum.
   What does it mean in detail? Should we assign the temperature using the script file only or does it mean NVT is not provided yet?

2. Is it possible to perform MD using DFTB in DFT-ATK (not semiempirical-ATK)?


Thanks for your answer in advance.

Young

Title: Re: the questions on NVT MD
Post by: Anders Blom on August 17, 2012, 08:13

1. "NVT Berendsen" is readily available in the Script Generator for MD. I'm not sure what you refer to about temperature, maybe that post was old. You can set the reservoir temperature.

2. Your question is self-contradictory, since DFTB is part of ATK-SemiEmpirical, but let me answer this way: you can perform MD simulations with any method in ATK that provides forces and energies. This includes both DFT and DFTB.