Search Results for "free energy"
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Showing 7 open source projects for "free energy"
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1
ERmod
Approximate solvation free energy calculator
ERmod (Energy Representation Module) is a program to calculate the solvation free energy based on the energy representation method (J. Chem. Phys. 113, 6070 (2000)). The program allows users to calculate the solvation free energy to arbitrary solvents, including inhomogeneous systems, and can run in cooperation with state-of-art molecular simulation software, such as LAMMPS, GROMACS and/or AMBER. -
2
wger
Self hosted FLOSS fitness/workout, nutrition and weight tracker
wger Workout Manager is a free and open web application that manages your exercises, routines and nutrition. It started out as a personal project to replace my growing collection of spreadsheets but has turned into something that other people may find useful. You can create and manage flexible training routines for whatever goals you have. Select exactly what exercises you are going to do and how many repetitions, time or distance you want to do. -
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GromacsProSuite
Graphical User Interface for Gromacs
This tool is an integrated graphical interface that simplifies molecular dynamics simulations using Gromacs. It provides a structured, tab-based environment to set up, execute, and analyze simulations data without complex command-line operations. The software automates tasks such as topology generation, solvation, ion addition, minimization, equilibration, and production runs while executing GROMACS commands in the background. Built-in monitoring tracks CPU, RAM, and disk usage to ensure... -
4
ALAMODE
Ab initio simulator for thermal transport and lattice anharmonicity
ALAMODE is designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids. By using an external DFT package such as VASP and Quantum ESPRESSO, you can extract harmonic and anharmonic force constants straightforwardly with ALAMODE. Using the anharmonic force constants, you can also calculate lattice thermal conductivity from first principles. For more information about ALAMODE, please visit the following webpages: Documentation :... -
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5
PyWham
Python implementation of the Weighted Histogram Analysis Method (WHAM)
Latest version is 1.2, released Mar 12, 2016 PyWham is a flexible and fully customizable implementation of the Weighted Histogram Analysis Method (WHAM) in Python 2. PyWham has been carefully designed with flexibility in mind. Some of its features are: (1) any number of reaction coordinates, (2) any form of potential, (3) compatibility with Python syntax and Python math module and (4) support for user-defined functions. Knowledge of Python is not required. -
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weewx weather software
Python program for getting the most from your weather station
WeeWX is a free, open source, software program, written in Python, which interacts with your weather station to produce graphs, reports, and HTML pages. Downloads can be found at http://weewx.com/downloads Development happens at https://github.com/weewx/weewx -
7
minder
Monitoring your infrastructure for free.
This software presents a flexible and configurable proposal for monitoring and management of real and virtual HPC infrastructures, compatible with paradigm of cloud computing. We help you to answer: 1) What is the performance of my resources? 2) What equipment and resources do we have already? 3) What do we need to upgrade or repair? 4) What can we consolidate to reduce complexity or reduce energy use? 5) What resources would be better reused somewhere else? Status: PreAlpha, so...
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