Questions tagged [aimd]

Questions about ab-initio molecular dynamics (AIMD).

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Regarding use of GCMC to add water molecules

I am working on a goethite system, and wish to fill the unit cell with water molecules for AIMD simulation using quantum espresso. For this, some papers[1],[2] indicated the use of Grand Canonical ...
ansonthms's user avatar
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3 votes
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How to perform atomistic spin dynamics (ASD) Ab Initio Molecular Dynamics (AIMD) using VASP?

I have tried normal AIMD simulation using VASP for Non magnetic materials. Now, I am interested to perform the molecular dynamics simulations for the finite temperature for Magnetic materials to ...
prakash g's user avatar
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Normal coordinate analysis in TRAVIS

I have run a few AIMD calculations of some impurities trapped in a solid using CP2K and TRAVIS to simulate the resulting infrared spectrum. While the infrared spectrum was simulated well, there is no ...
isolated matrix's user avatar
2 votes
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How to estimate the minimal distance between atoms for which a pseudopotential-based AIMD gets forces correctly?

I am doing ab initio molecular dynamics in VASP. As far as I know, pseudopotentials approximate all-electron potential far from the nucleus, and deviate from it near the nucleus. When some of my atoms ...
Vladislav Gladkikh's user avatar
2 votes
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AIMD simulation of a silica slab and a electrolyte placed in the vacuum region

Can someone share a VASP input file as a template that I can use to equillibrate a system as mentioned in the title. I created one but I am not sure if that is correct or not. ...
Xdrake's user avatar
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1 vote
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How to calculate constraint force for angle constraint in CP2K NVT MD simulation?

I am running a CP2K NVT molecular dynamics simulation and want to apply an angle constraint between three atoms. In my previous simulations, I used a bond constraint between two atoms, and it was easy ...
Ashique Lal's user avatar
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