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Shern Ren Tee's user avatar
Shern Ren Tee's user avatar
Shern Ren Tee's user avatar
Shern Ren Tee
  • Member for 2 years, 2 months
  • Last seen this week
13 votes
Accepted

What factors could cause a calculation to run successfully on a laptop but encounter issues on an HPC system?

9 votes

LAMMPS: Why does the NVT fix vary in temprature step-by-step even though I am giving an initial and final temp of 1500K?

9 votes
Accepted

What is the procedure to develop a new force field for molecular simulation?

8 votes

Effect of temperature on Forcefield parameters in classical molecular dynamics simulations

7 votes
Accepted

Use of genetic algorithm based methods for geometry optimization

6 votes

Trouble finding pdfs of "Tables of Interatomic Distances and Configuration in Molecules and Ions" series books

6 votes

A good 2D function for plotting and visual demonstration of transition state, reaction coordinate etc

6 votes

Constrained optimisation on a hypersphere

6 votes
Accepted

Determine Forces from a Bond Angle Potential

6 votes

Lost atoms in LAMMPS

5 votes

Bending rigidity of the nanomaterial from MD simulation

5 votes
Accepted

How to Derive the Kong-Chakrabarty Mixing Rules

5 votes

Python script for Metropolis Monte Carlo (global optimisation)

5 votes
Accepted

gyration radius of short freely jointed chain with excluded volume

5 votes
Accepted

What are some symptoms that could tell me that my simulation is not running properly?

5 votes

How to maintain constant liquid density during AIMD with NPT ensembe?

5 votes
Accepted

Thermodynamics: System versus Ensemble

5 votes
Accepted

Keeping a coarse grained particle off plane (Molecular Dynamics)

5 votes
Accepted

The meaning of some HPC vocabulary

5 votes
Accepted

Computing lattice coordinates starting from lengths and angles

5 votes
Accepted

How is the equation for the position of a virtual site derived?

4 votes
Accepted

Exclusion of Lennard-Jones potential between O-H and H-H in water models

4 votes

phase average uncertainty in molecular dynamics

4 votes

Issues simulating the shape transition of silicon clusters using LAMMPS

4 votes

How to choose between Molecular Dynamics and Monte Carlo when beginning to simulate either equilibrium or non-equilibrium systems?

4 votes
Accepted

Write full box to topology file + script representation

4 votes

Energy balance in a molecular dynamics simulation with ghost atoms and periodic boundary conditions?

4 votes
Accepted

Parameterizing a Tersoff Potential in LAMMPS

4 votes

When and why are torques needed in molecular dynamics simulations?

4 votes
Accepted

Could I simulate the applied voltage on the electrode by adding extra electrons in the system?