diff --git a/src/logmfd/LogMFD.cpp b/src/logmfd/LogMFD.cpp index 8a65d5c4ab719a78d1db00d46cc1482e690935c1..ebe441d333f2bbb6ce322dd69d315f205d3afd20 100644 --- a/src/logmfd/LogMFD.cpp +++ b/src/logmfd/LogMFD.cpp @@ -1,8 +1,7 @@ /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -Copyright (c) 2015-2018 +Copyright (c) 2019 National Institute of Advanced Industrial Science and Technology (AIST), Japan. This file contains module for LogMFD method proposed by Tetsuya Morishita(AIST). -then written by Mizuho information and Research Institute, Inc. The LogMFD module is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by @@ -151,7 +150,7 @@ With the MF evaluated using the PD approach, reconstructing free energy profiles Note that LogPD calculations should always be initiated with an equilibrium \f${\bf q}\f$-configuration in each replica, because the Crooks-Jarzynski non-equilibrium work relation is invoked. Also note that LogPD is currently available only with Gromacs, while LogMFD can be performed with LAMMPS, Gromacs, and NAMD. -\section Thermostat Using LogMFD with a thermostat /PD +\section Thermostat Using LogMFD/PD with a thermostat Introducing a thermostat on \f${\bf X}\f$ is often recommended in LogMFD/PD to maintain the adiabatic decoupling between \f${\bf q}\f$ and \f${\bf X}\f$. In the framework of the LogMFD approach, the Nose-Hoover type thermostat and the Gaussian isokinetic (velocity scaling) thermostat can be used to control the kinetic energy of \f${\bf X}\f$.