Questions tagged [molecular-mechanics]
For questions pertaining to classical force-field methods in computational chemistry, including molecular dynamics simulations using such force fields.
2
questions
7
votes
1answer
140 views
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 ...
5
votes
2answers
249 views
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 ...
