Quick Start Guide


Conda package and environment management tool, Anaconda or Miniconda.

Quick Install

Using conda, install the software by running the following command

conda install -c vothgroup openmscg

Test the Installation

Run the following command to check the package information


Example output

                     OpenMSCG Python Package

> Package Information

        Name: OpenMSCG
     Version: 0.1.0
     Summary: An open-source package for multi-scale coarse-graining (MSCG) modeling in computational chemistry and
   Home-page: https://software.uchicago.edu/mscg/
      Author: The Voth Research Group, The University of Chicago
Author-email: yuxing@uchicago.edu
     License: GPL
 Description: This software integrates the cutting-edge CG and UCG model generation/simulation algorithms from The
              Voth Group and provide a user-driven code/data repository for public dissemination of CG/UCG models and
              parameters. The development is funded by NSF/SSE (No.5-27425), and focused on the broad applicability
              to the fields of chemistry, biology and the materials sciences in accordance with the National
              Strategic Supercomputing Initiative (e.g. Principle 1, Objective 2), and the Vision and Strategy for
              Software for Science, Engineering, and Education (NSF 12-113, Strategies 1-4).
    Platform: linux/x86_64
      Python: >=3.6
    Location: /home/yuxing/.local/lib/python3.6/site-packages/OpenMSCG-0.1.0-py3.6-linux-x86_64.egg/mscg

> Classes in Package

            BSpline -> mscg.bspline.BSpline
           BondList -> mscg.bondlist.BondList
          CLIParser -> mscg.cli_parser.CLIParser
             Matrix -> mscg.matrix.Matrix
           PairList -> mscg.pairlist.PairList
              TIMER -> mscg.timer.TIMER
  TableAngleBSpline -> mscg.tables.angle_bspline.TableAngleBSpline
   TableBondBSpline -> mscg.tables.bond_bspline.TableBondBSpline
   TablePairBSpline -> mscg.tables.pair_bspline.TablePairBSpline
           Topology -> mscg.topology.Topology
         Trajectory -> mscg.trajectory.Trajectory
             screen -> mscg.verbose.screen
             tables -> mscg.tables.tables

Congratulations! The package is successfully installed.