Skip to content
GitLab
Explore
Sign in
Primary navigation
Search or go to…
Project
P
Plumed AlphaFold
Manage
Activity
Members
Labels
Plan
Issues
Issue boards
Milestones
Requirements
Code
Merge requests
Repository
Branches
Commits
Tags
Repository graph
Compare revisions
Locked files
Deploy
Releases
Package registry
Model registry
Operate
Terraform modules
Monitor
Incidents
Service Desk
Analyze
Value stream analytics
Contributor analytics
Repository analytics
Code review analytics
Issue analytics
Insights
Model experiments
Help
Help
Support
GitLab documentation
Compare GitLab plans
Community forum
Contribute to GitLab
Provide feedback
Keyboard shortcuts
?
Snippets
Groups
Projects
Show more breadcrumbs
Martin Kurečka
Plumed AlphaFold
Commits
b5a31fa6
There was an error fetching the commit references. Please try again later.
Commit
b5a31fa6
authored
10 years ago
by
Giovanni Bussi
Browse files
Options
Downloads
Patches
Plain Diff
Added note on #115
parent
f5143e39
No related branches found
No related tags found
No related merge requests found
Changes
1
Hide whitespace changes
Inline
Side-by-side
Showing
1 changed file
src/colvar/Energy.cpp
+10
-0
10 additions, 0 deletions
src/colvar/Energy.cpp
with
10 additions
and
0 deletions
src/colvar/Energy.cpp
+
10
−
0
View file @
b5a31fa6
...
@@ -36,6 +36,16 @@ Calculate the total energy of the simulation box.
...
@@ -36,6 +36,16 @@ Calculate the total energy of the simulation box.
Total energy can be biased with umbrella sampling \cite bart-karp98jpcb or with well tempered metadynamics \cite Bonomi:2009p17935.
Total energy can be biased with umbrella sampling \cite bart-karp98jpcb or with well tempered metadynamics \cite Bonomi:2009p17935.
Notice that this CV could be unavailable with some MD code. When
it is available, and when also replica exchange is available,
metadynamics applied to ENERGY can be used to decrease the
number of required replicas.
\bug Acceptance for replica exchange when \ref ENERGY is biased
is computed correctly only of all the replicas has the same
potential energy function. This is for instance not true when
using GROMACS with lambda replica exchange of with plumed-hrex branch.
\par Examples
\par Examples
The following input instructs plumed to print the energy of the system
The following input instructs plumed to print the energy of the system
\verbatim
\verbatim
...
...
This diff is collapsed.
Click to expand it.
Preview
0%
Loading
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Save comment
Cancel
Please
register
or
sign in
to comment