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A Benchmark Test on the Leapfrog Integrator and its Middle Alternative

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اقرأ أكثر حفظ في قائمتي

المؤلفون: Zhaoxi Sun (5949509)
الموضوع:
Computational Chemistry and Modeling; Theory - Computational; Biophysical Chemistry; Physical and Chemical Processes; Quantum Mechanics; Thermodynamics (Physical Chem.); Free Energy Calculations; Umbrella Sampling; Dihedral Flipping; DNA; peptide; proton transfer; Malonaldehyde; Leapfrog; Integrators; time steps; molecular dynamics; Semi-Empirical Quantum Mechanics; force field; SHAKE; PM6; Potential Energy Terms; Free Energy Landscape; Potential of mean force (PMF); Weighted Histogram Analysis Method; Multi-scale Treatment; Base Flipping; Backbone Dihedral; Free Energy Profile
نوع التسجيلة:
report
اللغة:
unknown

معلومة اضافية
- الموضوع:
  2021
- Collection:
  Smithsonian Institution: Digital Repository
- نبذة مختصرة :
  Benchmark tests of the integrators are performed on three systems. In the first two systems including the NMA system (ACE-NME) and an AT tract (A7-T7), the conformational change of dihedral flipping is simulated. In the last system malonaldehyde, the intramolecular proton transfer is investigated. The free energy simulation results obtained with two integrators for the equations of motion including the leapfrog (LF) integrator and the leapfrog-middle (LF-middle) scheme are tested extensively.
- Relation:
  https://figshare.com/articles/preprint/A_Benchmark_Test_on_the_Leapfrog_Integrator_and_its_Middle_Alternative/13727839
- الرقم المعرف:
  10.26434/chemrxiv.13727839.v1
- الدخول الالكتروني :
  https://doi.org/10.26434/chemrxiv.13727839.v1
- Rights:
  CC BY-NC-ND 4.0
- الرقم المعرف:
  edsbas.3B087965

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