From 7d51c0aa87dc7bfc261f9292b546eb97315ab029 Mon Sep 17 00:00:00 2001 From: Venkat Kapil Date: Sun, 21 Apr 2024 15:43:40 +0100 Subject: [PATCH] some description of the print process --- examples/features/path_integral_molecular_dynamics/README.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/examples/features/path_integral_molecular_dynamics/README.md b/examples/features/path_integral_molecular_dynamics/README.md index 77781001b..38f2f5d07 100644 --- a/examples/features/path_integral_molecular_dynamics/README.md +++ b/examples/features/path_integral_molecular_dynamics/README.md @@ -2,9 +2,9 @@ Path integral molecular dynamics. ================================================= `standard_pimd`: path integral molecular dynamics using the PILE thermostat and MTS for propagating the ring polymer modes. `cayley_pimd`: path integral molecular dynamics using the PILE thermostat and Cayley integrator for propagating the ring polymer modes. -`constrained_centroid`: constant-temperature PIMD, with the centroid held fixed in the initial position. useful to compute the centroid potential of mean force. +`constrained_centroid`: constant-temperature PIMD, with the centroid held fixed in the initial position. Useful to compute the centroid potential of mean force. `piglet`: path integral molecular dynamics using the PIGLET thermostat -`pimd+mts`: path integral molecular dynamics with MTS algorithm to integrate short and long ranged forces with different timesteps. +`pimd+mts`: path integral molecular dynamics with MTS algorithm to integrate short and long ranged forces with different timesteps. Includes option to print out the slow and/or fast force components. `rpc`: path integral molecular dynamics with RPC algorithm to use different number of replicas for short and long ranged forces. scpimd: path integral molecular dynamics with the Suzuki-Chin splitting. `water_remd`: path integral molecular dynamics with replica-exchange spanning different temperatures and pressures.