Questions tagged [molecular-mechanics]

For questions pertaining to classical force-field methods in computational chemistry, including molecular dynamics simulations using such force fields.

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How do water models fit into force field methods?

What I Understand: In molecular mechanics, it is recognised that molecules tend to be composed of units that are structurally similar in a vast array of environments so atom types are defined from ...
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Why we can't see 3-d structures of certain compounds on PubChem?

It's common to read statements like one given below on PubChem: Conformer generation is disallowed since MMFF94s unsupported element. What's the meaning of the statement, and why are certain ...