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Best Practices for Foundations in Molecular Simulations [Article v1.0].

Efrem Braun¹, Justin Gilmer², Heather B Mayes³

¹University of California, Berkeley.

Living Journal of Computational Molecular Science

|December 3, 2019

Summary

This guide helps new researchers understand critical issues before starting molecular simulations. It offers a checklist and references to ensure successful computational modeling.

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Area of Science:

Computational Chemistry
Molecular Modeling

Background:

Molecular simulations are powerful tools in scientific research.
Beginners often face challenges in setting up and executing simulations effectively.

Purpose of the Study:

To provide a foundational guide for novice researchers approaching molecular simulations.
To highlight critical considerations before and during the simulation process.
To direct users to essential resources for further learning.

Main Methods:

Compilation of key considerations for molecular simulation setup.
Identification of critical issues for beginners.
Provision of curated references to relevant scientific literature and best practices.

Main Results:

A structured checklist of essential factors for initiating molecular simulations.
Emphasis on the importance of understanding specific challenges in computational modeling.
A curated list of resources to support learning and application.

Conclusions:

Awareness of critical issues is paramount for successful molecular simulations.
This document serves as a crucial starting point, not a comprehensive tutorial.
Effective preparation and resource utilization enhance the reliability of simulation outcomes.