From b107958e8097a64ac69547f56da189ab73a52dd1 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 7 Jun 2016 17:57:47 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15143 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/HEAT/README | 40 ++++++++++++++++++++++++++++++++++++++++ 1 file changed, 40 insertions(+) create mode 100644 examples/HEAT/README diff --git a/examples/HEAT/README b/examples/HEAT/README new file mode 100644 index 0000000000..b827838091 --- /dev/null +++ b/examples/HEAT/README @@ -0,0 +1,40 @@ +This directory contains 4 input scripts for carrying out NEMD +simulations of thermal gradients for a Lennard-Jones fluid and SPC/E +water using the HEX/a (fix heat) and eHEX/a (fix ehex) algorithms. + +All input scripts are part of the supplementary (open access) material +supporting the publication of Wirnsberger et al. [J. Chem. Phys. 143, +124104 (2015)] and allow one to reproduce the key results reported in +that paper. The full article is available for download under +http://dx.doi.org/10.1063/1.4931597 or http://arxiv.org/pdf/1507.07081 +and the supplementary material is available under +https://www.repository.cam.ac.uk/handle/1810/250539. + +Each input script in.X produces two output files: +================================================== + +-> The file out.TX contains the temperature profile. Plotting coloumn + 4 against column 2 yields the results shown in Fig. 5 + (Lennard-Jones) or Fig. 6 (SPC/E). + +-> The file out.EX contains the time evolution of the total + energy. The difference between the initial and final values of the + total energy in the second column corresponds to a single point in + Fig. 2 (Lennard-Jones) or Fig. 3 (SPC/E). + +The input files data.lj and data.spce contain input configurations +which were previously prepared in a non-equilibrium steady-state +(NESS). + +For the Lennard-Jones system, the box contains 2000 atoms at a density +of rho*=0.8444 (reduced units). The equilibrium temperature was +T*=0.72 in reduced units. After switching on the thermostat, a +temperature gradient of about -0.02 was generated between the +reservoirs in the reference box. The SPC/E configuration contains 1024 +molecules at a density of 0.95 g/cm^3. The equilibrium temperature was +about 400 K, and after switching on the thermostat a temperature +gradient of about -4.9 K/‎Å was generated. + +More details can be found in the publication. + +