Skip to content
Snippets Groups Projects
Commit 15a82225 authored by Giovanni Bussi's avatar Giovanni Bussi
Browse files

Added extra warning

parent 93962587
No related branches found
No related tags found
No related merge requests found
...@@ -7,7 +7,6 @@ function plumed_preliminary_test(){ ...@@ -7,7 +7,6 @@ function plumed_preliminary_test(){
function plumed_patch_info(){ function plumed_patch_info(){
cat << EOF cat << EOF
PLUMED can be incorporated into gromacs using the standard patching procedure. PLUMED can be incorporated into gromacs using the standard patching procedure.
Patching must be done in the gromacs root directory _before_ the cmake command is invoked. Patching must be done in the gromacs root directory _before_ the cmake command is invoked.
...@@ -19,6 +18,30 @@ gmx mdrun -plumed plumed.dat ...@@ -19,6 +18,30 @@ gmx mdrun -plumed plumed.dat
For more information on gromacs you should visit http://www.gromacs.org For more information on gromacs you should visit http://www.gromacs.org
This is an experimental patch to perform Hamiltonian replica exchange with GROMACS
Implementation described in:
Bussi, Hamiltonian replica-exchange in GROMACS: a flexible implementation,
Mol. Phys., DOI: 10.1080/00268976.2013.824126 (2013)
To use it:
* Prepare separate topologies (topol0.tpr, topol1.tpr, etc)
* Run a normal replica exchange with gromacs adding the flag "-hrex" on the command line
Suggested checks:
* Try with several identical force fields and different seed/starting point
Acceptance should be 1.0
Warnings:
* Topologies should have the same number of atoms, same masses and same constraint topology
* Choose neighbor list update that divides replex
EXTRA WARNING: THIS PATCH FOR GMX 5.1.2 IS STILL UNDER DEVELOPMENT
EOF EOF
} }
plumed_before_patch(){
plumed_patch_info
}
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment