Building Amber with CMake: A Quick Start Guide

Building Amber with CMake: A Quick Start Guide

The Amber development team has recently transitioned to a CMake build system, spearheaded by Jamie Smith. This change offers several advantages and streamlines the building process for users.

Why CMake?

CMake offers a more robust, flexible, and user-friendly approach to building Amber compared to the previous system. This transition aligns Amber with modern software development practices and improves the overall user experience.

Getting Started

For a smooth transition to building Amber with CMake, consult the following resources:

• Quick Start Guide: ambermd.org/pmwiki/index.php/Main/CMake-Quick-Start* Common CMake Options: ambermd.org/pmwiki/pmwiki.php/Main/CMake-Common-Options* Detailed Instructions: Refer to Section 2.2 of the Amber documentation.

Important Note for CMake

When using CMake, remember that the 'source' directory (where you extracted the Amber files) must be different from the installation directory. In the run_cmake script, ensure that -DCMAKE_INSTALL_PREFIX is not set to amber20_src.

Sample Script

For most users, the options chosen in the sample script provided in the documentation should suffice.

By following the resources and guidelines above, you can easily build Amber using CMake and leverage its benefits for your molecular dynamics simulations.