10
votes
If total energies differ across different software, how do I decide which software to use?
"how do I decide on which algorithm/software to use if the total energies are different across algorithms/software?"
You can use any algorithm or software to calculate your total energies, ...
- 33.6k
6
votes
Accepted
Determine Forces from a Bond Angle Potential
Your first question -- writing out analytical forms for forces from potential functions -- is the hardest of the lot. For manual derivations the chain rule is often useful, and your workings already ...
- 2,673
5
votes
Accepted
How to Derive the Kong-Chakrabarty Mixing Rules
I will focus on deriving equations (3) and (4) from equations (6) and (7). In brief: we use equation (7) to derive $r_j$ as a function of $r_i$, and then differentiate (6) in $r_i$ to derive the ...
- 2,673
5
votes
How may I create an interatomic potential using DFT?
Developing a potential requires three steps, and then iteration over these steps, as described:
(i) Training data
Density functional theory (DFT) training data, often in the form of MD NPT simulations,...
- 81
4
votes
Accepted
Parameterizing a Tersoff Potential in LAMMPS
This is a great example of how MD potentials are meant to fit substances for particular purposes.
The Tersoff potential is meant to fit the cohesive energy of solid-state structures by modifying the ...
- 2,673
4
votes
Accepted
What is the gold standard ab initio pair-potential between two water molecules?
I'm not an expert, but I believe Paesani's many-body MBPol force fields Acc. Chem. Res. 49, 1844 (2016) afford some of the most accurate descriptions of the interactions between water molecules. The ...
- 18k
3
votes
Accepted
Exclusion of Lennard-Jones potential between O-H and H-H in water models
The original publications may give some reason for omitting HH and OH Lennard-Jones terms -- but my first assumption would certainly be computational simplicity. Having said that, these models are ...
- 2,673
3
votes
Developing a machine-learned interatomic potential for molecular dynamics
I think this paper can help you:
Quantum neural networks force fields generation
Oriel Kiss, Francesco Tacchino, Sofia Vallecorsa and Ivano Tavernelli
Mach. Learn.: Sci. Technol. 3 035004 (2022)
DOI: ...
- 22.3k
1
vote
Potential of mean force from potential energy
Your definition for "a potential of mean force" (or PMF) is not correct. The PMF of a probe from a reference particle is the potential energy change when the probe is moved towards or ...
- 2,673
Only top scored, non community-wiki answers of a minimum length are eligible