Qbics

The highest occupied molecular orbital (HOMO) of Leu50 residue of ubiquitin. This QM/MM calculation is performed at PHO-B3LYP/def2-TZVP+CHARMM level of theory with Qbics.

Qbics

Next-Generation Multiscale Computational Chemistry and Biology Software
761122
Total Lines of Code in Qbics
5
Qbics Update Count Since Release
10+
Qbics Development Team Size
stats

Qbics Software Architecture

Quantum Chemistry

Electronic Structure; Chemical Reactions; Energy and Charge Transfer; …

QM/MM

Electronic Structure Under Environmental Influence; Coupling of Chemical Processes on Different Time Scales; Energy Transfer in Biology and Materials; …

Molecular Mechanics

Physical and Chemical Properties; Condensed Phase and Environmental Effects; Molecular Assembly and Large-Scale Conformational Changes; …

Latest News

Easy to Get Started

The Qbics program offers two installation methods. First, users can download a pre-built package directly, available for both Windows and Linux. Secondly, for Linux users, there’s a "one-click compile and install" option, a streamlined process designed for efficient compilation and installation on Linux systems.

  • Method One: Direct Download and Install
    Simply click the "Download" button on the official website's navigation bar, select the latest version of the Qbics program, and proceed with download and installation.
  • Method Two: Manual Compilation and Installation
    The software is currently not open-source. If you wish to try it, please contact the administrator to request the "one-click install" test package.
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We have successfully compiled and tested the Qbics software on various high-performance computing servers.

To date, our development team has achieved successful compilation and testing of Qbics software across multiple high-performance servers, ensuring we deliver a more reliable and high-quality experience to users.

Solution: To address this, in the Makefile-linux-cpu file, add $(LIBPLUMED) before $(LIBFFTW) in the LIBS section. This ensures the PLUMED library is correctly linked prior to FFTW, enabling proper functionality and preventing runtime errors.

testimonial Error Report:Error – FFTW Library Missing PLUMED Support This issue arose due to the unavailability of PLUMED library support for the FFTW library during compilation. It is essential to resolve this, as both libraries are fundamental to Qbics' computations, particularly when performing advanced simulations in computational chemistry.

Solution: Set CXXFLAGS="-O1". For cases involving the PLUMED library, this can be specified within build.sh by including export CXXFLAGS="-O1" in the PLUMED section. Additionally, remove parallel commands after make by deleting -j${numCores} to prevent excessive memory usage.

testimonial Error Report:Fatal Error – g++: Killed Signal Terminated Program cclplus This error indicates that memory or computational resources were insufficient during the linking stage. Adjusting the compilation optimization level can help mitigate resource demands and stabilize the build process.

Optimization Solution: In the Makefile-linux-cpu file, modify CXXFLAG from -O2 to -O1. This adjustment reduces the optimization level, allowing compilation to proceed with reduced memory demand, improving compatibility with limited-resource servers.

testimonial Error Report:Memory Limitation Issue – "cclplus" The compilation encountered memory limitations due to the complex calculations required by cclplus, potentially leading to crashes or timeouts in low-resource environments.