From 5927f056c58e6d03fe3112ac497ed11973bd2ed2 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Wed, 25 Sep 2019 17:22:15 -0700 Subject: [PATCH] Removed redundant and out of scope gjf info from fix_langevin.txt --- doc/src/fix_langevin.txt | 14 -------------- 1 file changed, 14 deletions(-) diff --git a/doc/src/fix_langevin.txt b/doc/src/fix_langevin.txt index e77e676158..07d8b274aa 100644 --- a/doc/src/fix_langevin.txt +++ b/doc/src/fix_langevin.txt @@ -255,20 +255,6 @@ Regardless of the choice of output velocity, the sampling of the configurational distribution of atom positions is the same, and linearly consistent with the target temperature. -An example of a reason why to use the {gjf} keyword is the freedom to take a larger time step, -up to the stability limit, while maintaining robust statistics. It is crucial to -recall that while the equilibrium statistics is appropriately sampled, the correct dynamics -of the trajectories may not be for large time steps, as is the case for all thermostats. -All thermostats provide good statistics and dynamics for small time steps. -The 2GJ half-step velocity {vhalf} samples the correct velocity distribution for the {gjf} trajectory. - -This updated implementation of the {gjf} thermostat includes the choice between -outputting either the on-site {vfull} or half-step {vhalf} velocity. The on-site -velocity has been updated to be the GJF on-site velocity, and the half-step -velocity is the statistically correct 2GJ velocity. The implementation -also takes advantage of Gaussian distributed random numbers in order to achieve -correct fluctuations. - :line Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are