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  4. MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations
 
research article

MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations

Raghavan, Bharath
•
Schackert, Florian K.
•
Levy, Andrea  
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March 13, 2023
Journal Of Chemical Information And Modeling

MiMiC is a highly flexible, extremely scalable multiscale modeling framework. It couples the CPMD (quantum mechanics, QM) and GROMACS (molecular mechanics, MM) codes. The code requires preparing separate input files for the two programs with a selection of the QM region. This can be a tedious procedure prone to human error, especially when dealing with large QM regions. Here, we present MiMiCPy, a user-friendly tool that automatizes the preparation of MiMiC input files. It is written in Python 3 with an object-oriented approach. The main subcommand PrepQM can be used to generate MiMiC inputs directly from the command line or through a PyMOL/VMD plugin for visually selecting the QM region. Many other subcommands are also provided for debugging and fixing MiMiC input files. MiMiCPy is designed with a modular structure that allows seamless extensions to new program formats depending on the requirements of MiMiC.

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Type
research article
DOI
10.1021/acs.jcim.2c01620
Web of Science ID

WOS:000950345500001

Author(s)
Raghavan, Bharath
Schackert, Florian K.
Levy, Andrea  
Johnson, Sophia K.  
Ippoliti, Emiliano
Mandelli, Davide
Olsen, Jogvan Magnus Haugaard
Rothlisberger, Ursula  
Carloni, Paolo
Date Issued

2023-03-13

Publisher

AMER CHEMICAL SOC

Published in
Journal Of Chemical Information And Modeling
Volume

63

Issue

5

Start page

1406

End page

1412

Subjects

Chemistry, Medicinal

•

Chemistry, Multidisciplinary

•

Computer Science, Information Systems

•

Computer Science, Interdisciplinary Applications

•

Pharmacology & Pharmacy

•

Chemistry

•

Computer Science

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
Available on Infoscience
April 10, 2023
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/196833
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