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jheindel's user avatar
jheindel's user avatar
jheindel
  • Member for 3 years, 9 months
  • Last seen this week
15 votes
Accepted

General Techniques for Smart Sampling in Matter Machine Learning?

14 votes
Accepted

What are the advantages of (semi)-empirical force fields over Machine Learning Potentials?

12 votes
Accepted

How exactly does one compute the vibrational density of states from the output of a molecular dynamics simulation?

11 votes

Which ensemble to use for a molecular dynamics simulation?

9 votes
Accepted

What is the state-of-the-art in current flexible water models?

9 votes
Accepted

What is the difference between orbital localisation and NBO?

9 votes
Accepted

How to eliminate imaginary frequencies during a Gaussian geometry optimization?

8 votes
Accepted

Radial distribution function for trajectories or time frame?

7 votes

How to classify structures and identify duplicates from a set of .xyz files?

7 votes

Constructing a molecular polarizability tensor from sets of atomic polarizabilities?

6 votes
Accepted

Is the term "Forcefield" only reserved for MD (Molecular Dynamics)?

5 votes

Are all molecules under the same peak in g(r) always found in the same solvation shell?

5 votes

Why should the concept of "nearest/minimum/closest image" even come into the discussion of molecular simulation?

5 votes

Is there a set of updated, comprehensive benchmarks for speed comparison between different quantum chemistry packages?

5 votes
Accepted

What are the trade-offs setting DIRSCF to either .TRUE. or .FALSE. (the default) in GAMESS (US)?

5 votes

How to move atom coordinates along a normal mode given the eigenvector?

4 votes

Limitations of pairwise additive forcefields

3 votes

What is the polarization catastrophe?

2 votes

Rotational invariance of anisotropic polarization models

2 votes

References for Molecular Dynamics?

1 vote

What does it mean by a "site" in the case of a CG model?