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A Revolutionary Zero-Maintenance Platform

Empowering Your Computational Chemistry Research

PsiStack transforms the way you manage computational chemistry software by bringing together a wide range of powerful tools into a single, user-friendly, and maintenance-free platform. Say goodbye to complex and time-consuming software installations and deployments—PsiStack makes the process effortless, so you can focus on what truly matters: your research.

Key Features of PsiStack

Unified Repository

Access all the computational chemistry tools you need in one place.

One-Line Installation

Set up your entire environment with a single command.

Automated Updates

Stay current with the latest versions, no manual updates are needed.

On-Demand Loading

Load software only when needed to save resources.

Multi-Version Support

Easily manage both current and legacy software versions.

Secure Downloads

Enjoy safe and transparent downloads, monitored for security.

Supported Software

PsiStack supports a comprehensive range of computational chemistry tools to ensure you have access to essential software for your research. Current tools include:

AmberTools
 
AutoDock
 
CP2K
 
Gromacs
 
LAMMPS
 
NAMD
 
OpenMM
 
PLUMED
 
PSI4
 
PySCF
 
Quantum Expresso
 
xTB
 
...and more!
 

Platform Compatibility

PsiStack is compatible with various operating systems, making it versatile for different research environments:

CentOS 7/8/9
 
Rocky 8/9
 
Ubuntu 18/20/22
 
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Stay Ahead with Our Latest Hardware Innovation Equipped with PsiStack

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Introducing our ultra-quiet WhisperPro Workstations, equipped with dual NVIDIA GPU cards and PsiStack pre-installed right out of the box, ensuring you can hit the ground running.

How to install

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Set up the PsiStack client by running a simple one-line command in your terminal:

For further details on the installation process, please refer to the video guide.

How to Use the Software in

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Once PsiStack is installed, you can easily access and utilize the software tools available. Here’s how:

List all packages:

module avail

Use OpenMM

module load  OpenMM/8.0.0-foss-2022a-CUDA-11.8.0

 Use PySCF

module load PySCF/2.1.1-foss-2022a

 Use PSI4

module load  PSI4/1.7-foss-2022a

 Use AmberTools

module load  AmberTools/22.3-foss-2022a

Use GROMACS

 module load  GROMACS/2023.1-foss-2022a-CUDA-11.8.0

Use PLUMED

module load  PLUMED/2.8.1-foss-2022a

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Need more technical support?

Join our community and get exclusive product previews

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