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README
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#==============================================================================#
# SCRIPT FOR BIAS-EXCHANGE SIMULATIONS #
# compatible with Plumed 1.3 #
# #
# version 1.0 - 7 Nov 2011 #
# Fabio Pietrucci (fabio.pietrucci@gmail.com) #
# Katsumasa Kamiya (kka2masa@gmail.com) #
# #
# HOW TO USE: (see also the Plumed 1.3 manual and directory "example") #
# #
# 1) compile exchange-tool.f90 with the command "make" #
# (modify the Makefile if necessary) #
# #
# 2) modify the 4 variables at the beginning of the script bias-exchange.sh #
# to suit your setup #
# #
# 3) create NWALKER directories called walker1, walker2, etc. #
# #
# 4) in each walker-directory prepare all the necessary input for #
# a Plumed simulation on one replica, including the command #
# HILLS_LABEL [label_for_this_walker] #
# into the Plumed input file #
# #
# 5) in each walker-directory start the simulation, #
# using an executable script called run-walker.sh of this form: #
# #
# [command to run MD+Plumed, not in background] #
# touch READY #
# ../bias-exchange.sh & #
# #
# 6) at this point, all walkers are running: when they will all #
# have finished, the present script will take care of #
# performing bias exchanges and re-launching the simulation #
# for each walker using the corresponding run-walker.sh script; #
# details will be written in bias-exchange.log #
# #
#==============================================================================#