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
a352b010
There was an error fetching the commit references. Please try again later.
Commit
a352b010
authored
6 years ago
by
Giovanni Bussi
Browse files
Options
Downloads
Patches
Plain Diff
Fixed verbatim -> plumedfile
(@gtribello noticed this is #423)
parent
22075e09
No related branches found
No related tags found
No related merge requests found
Changes
2
Hide whitespace changes
Inline
Side-by-side
Showing
2 changed files
user-doc/Analysis.md
+8
-8
8 additions, 8 deletions
user-doc/Analysis.md
user-doc/Performances.md
+2
-2
2 additions, 2 deletions
user-doc/Performances.md
with
10 additions
and
10 deletions
user-doc/Analysis.md
+
8
−
8
View file @
a352b010
...
...
@@ -107,11 +107,11 @@ within colvars and functions. One place where this is very useful is when you a
not you have implemented the derivatives of a new collective variables correctly. So for example if
we wanted to do such a test on the distance CV we would employ an input file something like this:
\
v
erbatim
\
p
lumedfile
d1: DISTANCE ATOMS=1,2
d1n: DISTANCE ATOMS=1,2 NUMERICAL_DERIVATIVES
DUMPDERIVATIVES ARG=d1,d1n FILE=derivatives
\e
nd
verbatim
\e
nd
plumedfile
The first of these two distance commands calculates the analytical derivtives of the distance
while the second calculates these derivatives numerically. Obviously, if your CV is implemented
...
...
@@ -170,12 +170,12 @@ that are available in PLUMED are as follows
In general most of these landmark selection algorithms must be used in tandem with a
\r
ef dissimilaritym "dissimilarity matrix" object as as follows:
\
v
erbatim
\
p
lumedfile
data: COLLECT_FRAMES ARG=d1 STRIDE=1
ss1: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=data
ll2: LANDMARK_SELECT_FPS USE_OUTPUT_DATA_FROM=ss1 NLANDMARKS=300
OUTPUT_COLVAR_FILE USE_OUTPUT_DATA_FROM=ll2 FILE=mylandmarks
\e
nd
verbatim
\e
nd
plumedfile
When landmark selection is performed in this way a weight is ascribed to each of the landmark configurations. This weight is
calculated by summing the weights of all the trajectory frames in each of the landmarks Voronoi polyhedra
...
...
@@ -207,22 +207,22 @@ the following <a href="https://www.youtube.com/watch?v=ofC2qz0_9_A&feature=youtu
Within PLUMED running an input to run a dimensionality reduction algorithm can be as simple as:
\
v
erbatim
\
p
lumedfile
data: COLLECT_FRAMES STRIDE=1 ARG=d1
ss1: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=data
mds: CLASSICAL_MDS USE_OUTPUT_DATA_FROM=ss1 NLOW_DIM=2
\e
nd
verbatim
\e
nd
plumedfile
Where we have to use the
\r
ef EUCLIDEAN_DISSIMILARITIES action here in order to calculate the matrix of dissimilarities between trajectory frames.
We can even throw some landmark selection into this procedure and perform
\
v
erbatim
\
p
lumedfile
data: COLLECT_FRAMES STRIDE=1 ARG=d1
ss1: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=data
ll2: LANDMARK_SELECT_FPS USE_OUTPUT_DATA_FROM=ss1 NLANDMARKS=300
mds: CLASSICAL_MDS USE_OUTPUT_DATA_FROM=ll2 NLOW_DIM=2
osample: PROJECT_ALL_ANALYSIS_DATA USE_OUTPUT_DATA_FROM=ss1 PROJECTION=smap
\e
nd
verbatim
\e
nd
plumedfile
Notice here that the final command allows us to caluclate the projections of all the non-landmark points that were collected by the action with
label ss1.
...
...
This diff is collapsed.
Click to expand it.
user-doc/Performances.md
+
2
−
2
View file @
a352b010
...
...
@@ -271,12 +271,12 @@ You are done!
In some case using a custom expression is almost as fast as using a hard-coded
function. For instance, with an input like this one:
\
v
erbatim
\
p
lumedfile
...
c: COORDINATION GROUPA=1-108 GROUPB=1-108 R_0=1
dfast: COORDINATION GROUPA=1-108 GROUPB=1-108 SWITCH={CUSTOM FUNC=1/(1+x2^3) R_0=1}
...
\e
nd
verbatim
\e
nd
plumedfile
I (GB) obtained the following timings (on a Macbook laptop):
\v
erbatim
...
...
...
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