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Steered-MD reweight

smd-reweight is a tool to perform reweighting of steered MD simulations using the formalism introduced in Colizzi and Bussi, JACS (2012). Its usage is described in detail in Di Palma, Colizzi, and Bussi, Methods Enzymol. (2015). An earlier version of this software was also used to analyze simulations in Di Palma, Colizzi, and Bussi, RNA (2013).

First compile the source smd-reweight.cpp with a suitable compiler, e.g.

./configure CXX=g++
make

or

./configure CXX=icpc
make

Then ask for help

./smd-reweight --help

The program just reads a text file with columns and a simple format. Using straightforward file manipulation it can be made compatible with any molecular dynamics engine.