jmolecularenergy - JMolecular Energy 1.0.0

Changes:

• Add EnergyComponent class to separate the logic of each energy term for force fields.
• Improved performance to the double approximately.
• Separated Constraints interface into a new package and added a factory class for conformational constraints.
• Refactored many classes to separate and organize the code.
• Validated the MMFF94 implementation for MMFF94 and MMFF94s validation suites and JMolecular Energy can now be considered full implementation.
• Finetuned the gradient descent minimization algorithm.
• Improved abstraction of the library classes.
• Improved the JavaDocs.
• Enhanced logging output and replaced the debug method with java util logging system.
• Add cutoff and dielectric constant functionality to the force fields.

Full Changelog: https://github.com/RamiManaf/JMolecularEnergy/compare/jme-0.1.1...jme-1.0.0

To use this version add the following maven dependency in your pom.xml file: <dependency> <groupId>io.github.ramimanaf</groupId> <artifactId>jme</artifactId> <version>1.0.0</version> </dependency>

- Java
Published by RamiManaf over 1 year ago

jmolecularenergy - JMolecular Energy 0.1.1

Updates: * Fixed secondary amines charge calculation issue a113593fe3a166e2a44b2cf397ae8a65120c70dd * Enhanced search performance for MMFF94 parameters

To use this version add the following maven dependency in your pom.xml file: <dependency> <groupId>io.github.ramimanaf</groupId> <artifactId>jme</artifactId> <version>0.1.1</version> </dependency>

- Java
Published by RamiManaf over 2 years ago

jmolecularenergy - JMolecular Energy 0.1.0

First release of JMolecularEnergy. To use this version add the following maven dependency in your pom.xml file: <dependency> <groupId>io.github.ramimanaf</groupId> <artifactId>jme</artifactId> <version>0.1.1</version> </dependency>

- Java
Published by RamiManaf over 2 years ago