We present a new method for isothermal rigid body simulations using the quaternion representation and Langevin dynamics. It can be combined with the traditional Langevin or gradient (Brownian) dynamics for the translational degrees of freedom to correctly sample the canonical distribution in a simulation of rigid molecules. We propose simple, quasisymplectic second-order numerical integrators and test their performance on the TIP4P model of water. We also investigate the optimal choice of thermostat parameters.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.3149788 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Neurophysiological gradient in the Parkinsonian subthalamic nucleus as a marker for motor symptoms and apathy.
NPJ Parkinsons Dis
January 2025
Department of Neurology, Bern University Hospital and University of Bern, Bern, Switzerland.
Sensing-based deep brain stimulation should optimally consider both the motor and neuropsychiatric domain to maximize quality of life of Parkinson's disease (PD) patients. Here we characterize the neurophysiological properties of the subthalamic nucleus (STN) in 69 PD patients using a newly established neurophysiological gradient metric and contextualize it with motor symptoms and apathy. We could evidence a STN power gradient that holds most of the spectral information between 5 and 30 Hz spanning along the dorsal-ventral axis.
View Article and Find Full Text PDF"Innovative multidisciplinary care in pediatric magnet aspiration: A case report".
Int J Surg Case Rep
January 2025
Department of Pediatric Surgery, The University of Child Health Sciences and The Children's Hospital, Lahore, Lahore - Kasur Rd, Nishtar Town, Lahore, Punjab, Pakistan 54000.
Introduction: Foreign body (FB) inhalation is a potentially life-threatening condition in children. Magnets, being rare, aspirated objects, pose significant threat due to their physical and magnetic properties.
Case Presentation: A 10-year-old girl with a history of magnet aspiration went into respiratory distress due to dislodgement of magnet to opposite main bronchus following failed attempt of removal via Rigid Bronchoscopy.
Feasibility and impact of sentinel lymph node biopsy in patients affected by ano-rectal melanoma.
Tech Coloproctol
January 2025
Department of Surgical Sciences, University of Turin, Turin, Italy.
Introduction: Anorectal melanoma (ARM) is rare and highly lethal neoplasm. It has a poorer prognosis compared with cutaneous ones. Sentinel lymph node biopsy (SLNB) has become the preferred method of nodal staging method for cutaneous melanoma.
View Article and Find Full Text PDFForeign body ingestion in children: Clinical features and complications.
Tunis Med
December 2024
Department of Pediatric Medicine B, Béchir Hamza Children's Hospital, Faculty of Medicine of Tunis, Tunis el Manar University, Tunis, Tunisia.
Introduction: The ingestion of foreign body (FB) is a common problem in paediatrics. Children are curious by nature and tend to explore environment by inserting objects into their mouths.
Aim: To update our epidemiological and clinical data and adapt clinical management in order to limit morbidity associated with this fairly frequent accidental pathology.
Subregional alterations in corpus callosum is associated with different symptoms in early-stage parkinson's disease.
Neurol Sci
January 2025
Department of Neurology, The Second Affiliated Hospital of Chongqing Medical University, 74 Linjiang Road, Yuzhong District, Chongqing, 400010, China.
Objective: Corpus callosum (CC) damage is the most consistent and typical change in early Parkinson's disease (PD), and is associated with various PD symptoms. However, the precise relationship between CC subregions and specific PD symptoms have not been identified comprehensively. In this study, we investigated the association between specific CC subregion alterations and PD symptoms using diffusion-weighted imaging.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!