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Martin Kurečka
Plumed AlphaFold
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dd220f39
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dd220f39
authored
8 years ago
by
Gareth Tribello
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Fixed manual for analysis
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83f04245
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user-doc/Analysis.txt
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dd220f39
...
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@@ -23,16 +23,17 @@ MD code) to stop the calculation one some criteria is satisified.
A number of more complicated forms of analysis can be performed that take a number of frames from
the trajectory as input. In all these commands the STRIDE keyword is used to tell PLUMED how
frequently to collect data from the trajectory. Once a
a
sufficient ammount of data is collected
some representation of the frames of the trajectory that w
ere
collected is output with a notionally
frequently to collect data from the trajectory. Once a sufficient ammount of data is collected
some representation of the frames of the trajectory that w
as
collected is output with a notionally
lower information content. For example you might output a histogram as a function of some collective
variables or some lower dimensionality representation of the block of data. The following Actions
allow you to calculate a low-dimensional function from the trajectory.
variables or some lower dimensionality representation of the block of data.
The following Actions allow you to calculate a low-dimensional function from the trajectory.
@GRIDCALC@
For all the above commands data is accumulated on the grids
above until such time as one of the actions
detailed below is called on strid
e.
For all the above commands data is accumulated on the grids
. The grid calculated can then be further
analysed using one of the actions detailed below at some tim
e.
@GRIDANALYSIS@
...
...
@@ -43,29 +44,35 @@ which will be output every 100 steps (i.e. when 20 distances have been added to
\verbatim
x: DISTANCE ATOMS=1,2
h: HISTOGRAM ARG=x GRID_MIN=0.0 GRID_MAX=3.0 GRID_BIN=100 BANDWIDTH=0.1 STRIDE=5
PRINT_
GRID GRID=h FILE=histo STRIDE=100
DUMP
GRID GRID=h FILE=histo STRIDE=100
\endverbatim
It is important to note when using commands such as the above to post-process trajectories using
\ref driver that the first frame in the trajectory is assumed to be the initial configuration that
was input to the MD code and is thus ignored. If you would like to analyse all the data in the trajectory
(including the first frame) you can do so using the USE_ALL_DATA keyword as shown in the example below.
was input to the MD code. It is thus ignored. Furthermore, if you are running with driver and you would
like to analyse the whole trajectory (without specifying its length) and then print the result you simply
call \ref DUMPGRID (or any of the commands above) without a STRIDE keyword as shown in the example below.
\verbatim
x: DISTANCE ATOMS=1,2
h: HISTOGRAM ARG=x GRID_MIN=0.0 GRID_MAX=3.0 GRID_BIN=100 BANDWIDTH=0.1 STRIDE=5
PRINT_
GRID GRID=h FILE=histo
USE_ALL_DATA
DUMP
GRID GRID=h FILE=histo
\endverbatim
Please note that even with this calculation the first frame in the trajectory is ignored when computing the
histogram.
Notice that all the commands for calculating smooth functions described above calculate some sort of
average. There are two ways that you may wish to average the data in your trajectory:
- You might want to calculate block averages in which the first \f$N\f$N frames in your trajectory are
averaged separately to the second block of \f$N\f$ frames. If this is the case you should use the
keyword NOMEMORY in the input to the action that calculates the smooth function.
keyword CLEAR in the input to the action that calculates the smooth function. This keyword is used to
specify how frequently you are clearing the stored data.
- You might want to calculate an accumulate an average over the whole trajectory and output the average
accumulated at step \f$N\f$, step \f$2N\f$... This is what PLUMED does by default.
accumulated at step \f$N\f$, step \f$2N\f$... This is what PLUMED does by default so you do not need to
use CLEAR in this case.
\section dimred Dimensionality Reduction
...
...
@@ -76,8 +83,8 @@ reduction as detailed below.
As with the grids described previously the STRIDE keyword tells PLUMED how frequently to collect data from
the trajectory. The RUN keyword then tells PLUMED how frequently to do the dimensionality reduction. As
described above
USE_ALL_DATA can be used to replace RUN if you would like to analyse
all the data in
a trajectory
th
at is input to \ref driver.
described above
if RUN is not present and you are analysing trajectories using \ref driver
all the data in
th
e traejctory (with the expection of the first frame) will be analysed.
*/
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