Tools for ab initio calculations download

Soft for ab initio and MD simulating of water system. Contains program for ICE: construct ice, specific monte-carlo simulation, proton rearrangement calculations; for PDB-water: calculate rotation energy profile, for Effective Fragment simulations.

Project Activity

See All Activity >

License

GNU Library or Lesser General Public License version 2.0 (LGPLv2)

Follow Tools for ab initio calculations

Tools for ab initio calculations Web Site

Other Useful Business Software

AestheticsPro Medical Spa Software

Our new software release will dramatically improve your medspa business performance while enhancing the customer experience

AestheticsPro is the most complete Aesthetics Software on the market today. HIPAA Cloud Compliant with electronic charting, integrated POS, targeted marketing and results driven reporting; AestheticsPro delivers the tools you need to manage your medical spa business. It is our mission To Provide an All-in-One Cutting Edge Software to the Aesthetics Industry.

Learn More

Rate This Project

User Reviews

Be the first to post a review of Tools for ab initio calculations!

Additional Project Details

Languages

English, Russian

Intended Audience

Science/Research

User Interface

Console/Terminal

Programming Language

C++

Related Categories

C++ Chemistry Software

Registered

2006-04-17

Similar Business Software

SDS Manager

SDS Manager is a leading provider of Safety Data Sheet (SDS) management systems, offering one of the largest SDS databases with over 14 million documents available in 25 languages. With SDS Manager, employees can easily access Safety Data Sheets directly from their mobile devices by scanning...

See Software
QBench

The modern, flexible, easy-to-use LIMS. QBench enables our customers to get a LIMS up and running faster. Automate your entire lab with our developer-friendly API, Inventory Management, Customer Portal, Billing, and Quality Management System modules. QBench is a cloud-based Laboratory...

See Software
HSI Donesafe

HSI Donesafe is a no-code, cloud-based EHS software that simplifies safety, compliance, and risk management, transforming complex processes into user-friendly workflows. Trusted by industries worldwide, Donesafe allows organizations to track, manage, and report on essential EHS functions from...

See Software
Infor M3

Efficiently executing the complex processes of enterprise manufacturers and distributors. Infor M3 is a cloud-based, manufacturing and distribution ERP system that leverages the latest technologies to provide an exceptional user experience and powerful analytics in a multicompany, multicountry,...

See Software
LabWare LIMS

14,000 laboratories. 125 countries. 98% customer satisfaction! Improve your lab's productivity, throughput, efficiency, data integrity, and compliance with LabWare's suite of laboratory automation solutions. LabWare offers flexible deployment options. Laboratories who are eager to deploy...

See Software
BIOVIA TURBOMOLE

BIOVIA TURBOMOLE is a high-performance quantum chemistry software package designed for ab initio electronic structure calculations across molecules, clusters, periodic systems, and solutions. Developed initially by the University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, and now...

See Software