The rapidly expanding fields of mechanochemistry – and mechanobiology – require methods of defining and computing the mechanical properties of molecules at the atomistic level. This does not alter the authors' adherence to PLOS ONE policies on sharing data and materials. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.Ĭompeting interests: MKG has an equity interest in, and is a cofounder and scientific advisor of VeraChem LLC. Its contents are solely the responsibility of the authors and do not necessarily represent the official views of the NIGMS or the National Institutes of Health. įunding: This publication was made possible by grant GM61300 from the National Institute of General Medical Sciences (NIGMS) to MKG ( ). All source code, validation test cases, topology files for the graphene and BPTI systems, and residue-averaged BPTI stresses required to replicate this study are available from the GitHub repository at. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.ĭata Availability: The authors confirm that all data underlying the findings are fully available without restriction. Received: JAccepted: OctoPublished: December 11, 2014Ĭopyright: © 2014 Fenley et al. PLoS ONE 9(12):Įditor: Monica Soncini, Politecnico di Milano, Italy Here, we review relevant theory and present illustrative applications.Ĭitation: Fenley AT, Muddana HS, Gilson MK (2014) Calculation and Visualization of Atomistic Mechanical Stresses in Nanomaterials and Biomolecules. CAMS reads GROMACS topology and trajectory files, which are easily generated from AMBER files as well and time-varying stresses may be animated and visualized in the VMD viewer. The software also enables decomposition of stress into contributions from bonded, nonbonded and Generalized Born potential terms. To enable such applications, we have developed Calculator of Atomistic Mechanical Stress (CAMS), an open-source software package for computing atomic resolution stresses from molecular dynamics (MD) simulations. We anticipate that microscopical stress analyses of biomolecules and nanomaterials will provide useful mechanistic insights and help guide molecular design. However, the concept of stress, a mechanical property that is of fundamental importance in the study of macroscopic mechanics, is not commonly applied in the biomolecular context. Compatible with iPhone, iPad, and iPod touch.Many biomolecules have machine-like functions, and accordingly are discussed in terms of mechanical properties like force and motion. It supports Lee Auto Disk, Lee Micrometer Charge Bar and Lee Double Disk, Lee Perfect Powder Measure (PPM), RCBS Little Dandy, Shotgun Powder Bushings (Lee, MEC, Hornady, Ponsness/Warren) If you are reloading ammo you should consider Reloader VMD: Have you ever been confused by complicated math formulas and instructions in reloading equipment manuals? Have you ever wondered what weight will a specific LEE AutoDisk will throw? Have you had to run through a tedious trial and error process on setting up LEE Double Disk measure? If you answered YES to any of the questions above than Reloader VMD is for you! Simply select you powder and desired charge and have Reloader VMD select an appropriate measure for you! Reloader VMD helps ammunition reloaders calculate appropriate powder charge weight thrown by volumetric powder measures. It supports Lee Auto Disk, Lee Micrometer Charge Bar and Lee Double Disk, Lee Perfect Powder Measure.
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