# Tag Info

### How do you incorporate hydrogen bonding into molecular simulations?

The short answer is that, while hydrogen bonds do have some covalent character, you can mimic that covalent character by increasing the electrostatic term. For example you can specify point charges to ...
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### Classical Monte Carlo vs. Molecular Dynamics

One important difference between Monte Carlo (MC) and Molecular Dynamics (MD) sampling is that to generate the correct distribution, samples in MC need not follow a physically allowed process, all ...
• 10.4k
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### How does one compute the boiling point of a liquid made of a particular molecule?

I would like to start off by saying this is first and foremost a thermodynamic problem. Secondly, and as a result of thermodynamics, refer to Gibbs Phase Rule which says F = C - P + 2 ...
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### In Monte Carlo: does nonequilibrium imply stationary state?

This is actually a tricky question. First your use of "non equilibrium" is incorrect. Without more information on your MC simulations, especially on the applied biases and simulation process, one ...
• 246
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### What are the modelling techniques that can be used for simulating microstructure evolution in materials?

I could list the models that could be used for microstructural modeling as: Phase-Field: It is constructed based on non-equilibrium thermodynamics and Onsager reciprocal relations to derive a ...
Accepted

• 4,066
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### How should I calculate total potential in a polymer chain?

You'll want to add up all interactions that you can, up to some appropriately chosen cutoff distance. Choose the VDW cutoff such that the total energy doesn't change much if you further increase this ...
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