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
546922ed
There was an error fetching the commit references. Please try again later.
Commit
546922ed
authored
8 years ago
by
alejogiley
Browse files
Options
Downloads
Patches
Plain Diff
added an example in the manual of TARGET
parent
ab475390
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/bias/MetaD.cpp
+21
-0
21 additions, 0 deletions
src/bias/MetaD.cpp
with
21 additions
and
0 deletions
src/bias/MetaD.cpp
+
21
−
0
View file @
546922ed
...
...
@@ -284,6 +284,27 @@ Alternatively, if you use a BIASFACTOR yout simulation will converge to a free
energy that is a linear combination of the target free energy and of the intrinsic free energy
determined by the original force field.
\verbatim
DISTANCE ATOMS=3,5 LABEL=d1
METAD ...
LABEL=t1
ARG=d1 SIGMA=0.05 TAU=200 DAMPFACTOR=100 PACE=250
GRID_MIN=0 GRID_MAX=2 GRID_BIN=200
TARGET=dist.dat
... METAD
PRINT ARG=d1,t1.bias STRIDE=100 FILE=COLVAR
\endverbatim
The header in the file dist.dat for this calculation would read:
\verbatim
#! FIELDS d1 t1.target der_d1
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 200
#! SET periodic_d1 false
\endverbatim
*/
//+ENDPLUMEDOC
...
...
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