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Martin Kurečka
Plumed AlphaFold
Commits
98e979ff
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Commit
98e979ff
authored
10 years ago
by
Giovanni Bussi
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Some fixes in doc
(backported from 2.1)
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user-doc/Analysis.txt
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user-doc/Analysis.txt
user-doc/Bias.txt
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user-doc/Intro.txt
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user-doc/Analysis.txt
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\page Analysis Analysis
Once you have calculated a number of collective variables PLUMED allows you to either analyse
your trajectory. The list of available on-the-fly analysis tools contains:
PLUMED can be used to analyse trajectories either on the fly during an MD run or via
postprocessing a trajectory using \ref driver. The following is a list of the various
methods for analysing trajectories contained in PLUMED.
@ANALYSIS@
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\page Bias Bias
Once you have calculated a number of collective variables PLUMED allows you to
run a number of enhanced sampling algorithms.
The list of available enhanced sampling algorithms contains:
PLUMED allows you to run a number of enhanced sampling algorithms.
The list of enhanced sampling algorithms contained in PLUMED is as follows:
@BIAS@
Methods, such as \ref METAD, that introduc
e
a history dependent bias can be restarted
Methods, such as \ref METAD, that
work by
introduc
ing
a history dependent bias can be restarted
using the \subpage RESTART keyword
You can also use PLUMED in conjunction with VMD's interactive MD module by taking
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PLUMED is a plugin that works with a large number of molecular dynamics codes. It can be used
to analyse features of the dynamics on-the-fly or to perform a wide variety of free energy methods.
The original PLUMED 1 was highly successful and had over 1000 users. PLUMED 2 \cite plumed2 constitues an
The original PLUMED 1 \cite plumed1
was highly successful and had over 1000 users. PLUMED 2 \cite plumed2 constitues an
extensive rewrite of the original in a way that makes it more modular and thus easier to implement
new methods, more straightforward to add it to MD codes and hopefully simpler to use.
This is the user manual - if you want to modify PLUMED or to understand how it works internally, have a look at the
<a href="../../developer-doc/html/index.html"> developer manual </a>.
To
know
the difference between PLUMED 1 and PLUMED 2, and to
follow the development of PLUMED 2, you can
checkou
t the detailed changelog:
To
understand
the difference between PLUMED 1 and PLUMED 2, and to
follow the development of PLUMED 2, you can
look a
t the detailed changelog:
- Changes for \ref CHANGES-2-0
A short tutorial explaining how to move from PLUMED 1 to PLUMED 2 is also available (see \ref moving)
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