Trypsin-Benzamidine PMF using AWH with and without metric scaled target distribution, with GROMACS logo

Lundborg, Magnus

doi:10.5281/zenodo.10624120

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Published February 6, 2024 | Version v3

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Trypsin-Benzamidine PMF using AWH with and without metric scaled target distribution, with GROMACS logo

Lundborg, Magnus (Researcher)¹

1. KTH Royal Institute of Technology

Two PMFs showing the effect of rescaling the AWH target distribution based on the friction metric.

GROMACS input data from
Aho N, Groenhof G, Buslaev P. Do all roads lead to Rome? Convergence issues in umbrella sampling simulations. ChemRxiv. 2023; doi:10.26434/chemrxiv-2023-2pqls

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Created: February 6, 2024
Modified: February 6, 2024

Trypsin-Benzamidine PMF using AWH with and without metric scaled target distribution, with GROMACS logo

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