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9 Jan 2012 If the code stops before performing any Monte Carlo moves, then readinput is the first place to check. rwcbmc.F: this subroutine reads in from towhee_input or write out to towhee_altinp all of the variables related to the configurational-bias Monte Carlo move settings. readlammps.F: this subroutine reads
8 Oct 2004 .true. if you want the nonbonded potential to be shifted so that it is zero at the cutoff. .false. if you do not want to shift the nonbonded potential. ltailc (logical) The inner nonbonded cutoff used in configurational-bias Monte Carlo moves. mixrule = 4: Explicit (defined in towhee_ff files) mixing rules.
19 Jul 2016 Overview. This section describes the examples included with the current download version of Towhee and gives some tips for getting started with these examples. The examples are intended as a place to get started, as well as doubling as the test suite for code validation. They are almost universally set to
11 Aug 2014 Overview. This section covers the basic information that is needed to set up the input files for Towhee and to get some useful work done with the code. It also describes the files that are generated by the Towhee program. Note that Towhee has a version control number that is related to the input files.
Towhee is a Monte Carlo molecular simulation code originally designed for the prediction of fluid phase equilibria using atom-based force fields and the Gibbs ensemble The Citation Manual explains how users of Towhee can use the information provided in the towhee_citation output file as a convenient summary of the
9 Jul 2014 The step frequency for outputting information about the system to standard output (fortran unit 6). The information is the number of Monte Carlo steps performed thus far during the run, the total energy in each box, the x-box length of each box, the pressure of each box, and the number of molecules of each
15 Aug 2014 M. G. Martin; "MCCCS Towhee: a tool for Monte Carlo molecular simulation", Mol. Simulat. 39 1212-1222 (2013). Faraday Trans. 87 1947-1950 (1991). D. A. Faux, W. Smith; T. R. Forester; "Molecular Dynamics Studies of Hydrated and Dehydrated Na+-Zeolite-4A", J. Phys. Chem. B 101 1762-1768 (1997)
Monte Carlo and molecular dynamics simulations of MTBE adsorption in silicalite, mordenite, and zeolite simulation with his experience, and also many thanks to his Towhee project for giving me a chance to cyclohexane between its chair and boat conformation, or cis-trans conformation of dichloroethylene are all
12 Nov 2013 We review state-of-the-art Monte Carlo (MC) techniques for computing fluid coexistence properties (Gibbs simulations) and adsorption simulations in . In 1950–1970, the advent of computers caused MM methods to grow in popularity at a rapid rate, and currently, MM is one of the standard methods of
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