Loading doc/src/Manual.txt +2 −2 Original line number Diff line number Diff line <!-- HTML_ONLY --> <HEAD> <TITLE>LAMMPS Users Manual</TITLE> <META NAME="docnumber" CONTENT="17 Nov 2016 version"> <META NAME="docnumber" CONTENT="22 Nov 2016 version"> <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories"> <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License."> </HEAD> Loading @@ -21,7 +21,7 @@ <H1></H1> LAMMPS Documentation :c,h3 17 Nov 2016 version :c,h4 22 Nov 2016 version :c,h4 Version info: :h4 Loading doc/src/fix_grem.txt +2 −2 Original line number Diff line number Diff line Loading @@ -104,8 +104,8 @@ npt"_fix_nh.html, "thermo_modify"_thermo_modify.html :line :link(Kim) [(Kim)] Kim, Keyes, Straub, J. Chem. Phys., 132, 224107 (2010). [(Kim)] Kim, Keyes, Straub, J Chem. Phys, 132, 224107 (2010). :link(Malolepsza) [(Malolepsza)] Malolepsza, Secor, Keyes, J. Phys. Chem. B. 119 (42), [(Malolepsza)] Malolepsza, Secor, Keyes, J Phys Chem B 119 (42), 13379-13384 (2015). doc/src/temper_grem.txt +10 −3 Original line number Diff line number Diff line Loading @@ -30,8 +30,15 @@ temper/grem 40000 100 ${lambda} fxgREM fxnpt 0 32285 ${walkers} :pre Run a parallel tempering or replica exchange simulation in LAMMPS partition mode using multiple generalized replicas (ensembles) of a system defined by "fix grem"_fix_grem.html. Two or more replicas must be used. system defined by "fix grem"_fix_grem.html, which stands for the generalized replica exchange method (gREM) originally developed by "(Kim)"_#Kim. It uses non-Boltzmann ensembles to sample over first order phase transitions. The is done by defining replicas with an enthalpy dependent effective temperature Two or more replicas must be used. See the "temper"_temper.html command for an explanation of how to run replicas on multiple partitions of one or more processors. This command is a modification of the "temper"_temper.html command and has the same dependencies, restraints, and input variables which are Loading Loading @@ -99,4 +106,4 @@ This command must be used with "fix grem"_fix_grem.html. [Default:] none :link(Kim) [(Kim)] Kim, Keyes, Straub, J. Chem. Phys., 132, 224107 (2010). [(Kim)] Kim, Keyes, Straub, J Chem Phys, 132, 224107 (2010). src/version.h +1 −1 Original line number Diff line number Diff line #define LAMMPS_VERSION "17 Nov 2016" #define LAMMPS_VERSION "22 Nov 2016" Loading
doc/src/Manual.txt +2 −2 Original line number Diff line number Diff line <!-- HTML_ONLY --> <HEAD> <TITLE>LAMMPS Users Manual</TITLE> <META NAME="docnumber" CONTENT="17 Nov 2016 version"> <META NAME="docnumber" CONTENT="22 Nov 2016 version"> <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories"> <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License."> </HEAD> Loading @@ -21,7 +21,7 @@ <H1></H1> LAMMPS Documentation :c,h3 17 Nov 2016 version :c,h4 22 Nov 2016 version :c,h4 Version info: :h4 Loading
doc/src/fix_grem.txt +2 −2 Original line number Diff line number Diff line Loading @@ -104,8 +104,8 @@ npt"_fix_nh.html, "thermo_modify"_thermo_modify.html :line :link(Kim) [(Kim)] Kim, Keyes, Straub, J. Chem. Phys., 132, 224107 (2010). [(Kim)] Kim, Keyes, Straub, J Chem. Phys, 132, 224107 (2010). :link(Malolepsza) [(Malolepsza)] Malolepsza, Secor, Keyes, J. Phys. Chem. B. 119 (42), [(Malolepsza)] Malolepsza, Secor, Keyes, J Phys Chem B 119 (42), 13379-13384 (2015).
doc/src/temper_grem.txt +10 −3 Original line number Diff line number Diff line Loading @@ -30,8 +30,15 @@ temper/grem 40000 100 ${lambda} fxgREM fxnpt 0 32285 ${walkers} :pre Run a parallel tempering or replica exchange simulation in LAMMPS partition mode using multiple generalized replicas (ensembles) of a system defined by "fix grem"_fix_grem.html. Two or more replicas must be used. system defined by "fix grem"_fix_grem.html, which stands for the generalized replica exchange method (gREM) originally developed by "(Kim)"_#Kim. It uses non-Boltzmann ensembles to sample over first order phase transitions. The is done by defining replicas with an enthalpy dependent effective temperature Two or more replicas must be used. See the "temper"_temper.html command for an explanation of how to run replicas on multiple partitions of one or more processors. This command is a modification of the "temper"_temper.html command and has the same dependencies, restraints, and input variables which are Loading Loading @@ -99,4 +106,4 @@ This command must be used with "fix grem"_fix_grem.html. [Default:] none :link(Kim) [(Kim)] Kim, Keyes, Straub, J. Chem. Phys., 132, 224107 (2010). [(Kim)] Kim, Keyes, Straub, J Chem Phys, 132, 224107 (2010).
src/version.h +1 −1 Original line number Diff line number Diff line #define LAMMPS_VERSION "17 Nov 2016" #define LAMMPS_VERSION "22 Nov 2016"
