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6 results in Keywords: OpenMM

Theoretical and Computational Chemistry

Working Paper

SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine

Lane Votapka, Andrew Stokely, Anupam Ojha, Rommie Amaro

Version 2 posted 26 April 2022

737

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Theoretical and Computational Chemistry

Working Paper

Comparing the performance of different AMBER protein forcefields, partial charge assignments, and water models for absolute binding free energy calculations

David Huggins

Version 1 posted 31 January 2022

936

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Theoretical and Computational Chemistry

Working Paper

Making it rain: cloud-based molecular simulations for everyone

Pablo Ricardo Arantes, Marcelo Depólo Polêto, Conrado Pedebos, Rodrigo Ligabue-Braun

Version 1 posted 16 August 2021

1,960

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Physical Chemistry

Working Paper

An interoperable implementation of collective-variable based enhanced sampling methods in extended phase space within the OpenMM package

Shitanshu Bajpai, Brian Petkov, Muchen Tong, Charlles Abreu, Nisanth Nair, Mark Tuckerman

Version 1 posted 30 March 2023

835

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Theoretical and Computational Chemistry

Working Paper

SBMOpenMM: A Builder of Structure-Based Models for OpenMM

Martin Floor

Version 3 posted 18 June 2021

1,745

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Theoretical and Computational Chemistry

Working Paper

Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field

Rae Corrigan, Guowei Qi, Andrew Thiel, Jack Lynn, Brandon Walker, Thomas Casavant, Louis Lagardère, Jean-Philip Piquemal, Jay Ponder, Pengyu Ren, Michael Schnieders

Version 1 posted 17 December 2020

586

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6 results in OpenMM in Keywords: OpenMM

SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine

Comparing the performance of different AMBER protein forcefields, partial charge assignments, and water models for absolute binding free energy calculations

Making it rain: cloud-based molecular simulations for everyone

An interoperable implementation of collective-variable based enhanced sampling methods in extended phase space within the OpenMM package

SBMOpenMM: A Builder of Structure-Based Models for OpenMM

Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field

6 results in Keywords: OpenMM