Constraint (computational chemistry)

In computational chemistry, a constraint is a condition or restriction imposed on the molecular system being studied to enforce specific geometric or physical properties during simulations or calculations. Constraints are often used to simplify the analysis of molecular systems, improve stability, and reduce computational complexity. Here are a few key aspects of constraints in computational chemistry: 1. **Types of Constraints**: - **Geometric Constraints**: These may involve fixing the position of certain atoms, maintaining bond lengths, or enforcing bond angles.