Literature DB >> 27967053

Ergostatting and thermostatting at a fixed point.

Helmuth Hüffel1, Saša Ilijić2.   

Abstract

We propose an innovative type of ergostats and thermostats for molecular dynamics simulations. A general class of active particle swarm models is considered, where any specific total energy (alternatively any specific temperature) can be provided at a fixed point of the evolution of the swarm. We identify the extended system feedback force of the Nosé-Hoover thermostat with the "internal energy" variable of active Brownian motion.

Year:  2016        PMID: 27967053     DOI: 10.1103/PhysRevE.94.052115

Source DB:  PubMed          Journal:  Phys Rev E        ISSN: 2470-0045            Impact factor:   2.529


  1 in total

1.  Molecular dynamic simulations reveal suboptimal binding of salbutamol in T164I variant of β2 adrenergic receptor.

Authors:  Srinivas Bandaru; Mallika Alvala; Anuraj Nayarisseri; Saphy Sharda; Himshikha Goud; Hema Prasad Mundluru; Sanjeev Kumar Singh
Journal:  PLoS One       Date:  2017-10-20       Impact factor: 3.240

  1 in total

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