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Martin Kurečka
Plumed AlphaFold
Commits
9ed1511c
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Commit
9ed1511c
authored
11 years ago
by
Giovanni Bussi
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Fixed doc
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user-doc/Installation.txt
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-10
25 additions, 10 deletions
user-doc/Installation.txt
user-doc/WhatsNew.txt
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user-doc/WhatsNew.txt
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user-doc/Installation.txt
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9ed1511c
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@@ -8,13 +8,34 @@ At the present times plumed can be added to the following list of codes:
\section CompilingPlumed Compiling Plumed
[Configuration]
First configure using
\verbatim
> ./configure
\endverbatim
In case it is necessary, edit the resulting Makefile.conf. A new file sourceme.sh
will appear in the main plumed directory. Just source it (presently only for bash shell):
\verbatim
> source sourceme.sh
\endverbatim
Then compile plumed
\verbatim
> make -j 4
\endverbatim
[Compilation]
A "plumed" executable should be in your path. Try to type
\verbatim
> plumed -h
\endverbatim
[Installation?]
You can also check if plumed is correctly compiled performing our regression tests.
Be warned that some of them just fails because of the different numerical accuracy of different machines.
\verbatim
> cd regtest
> make
\endverbatim
[How to test plumed without MD engine]
\section Patching Patching your MD code
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@@ -36,12 +57,6 @@ If your MD code is not supported, you may want to implement an interface for
it. Refer to the <a href="../../developer-doc/html/index.html"> developer
manual </a>.
[How to test if interface has been installed properly]
\section InstallingPlumedOnAMainframe Installing Plumed on a mainframe
[Notes on shared libraries, modules, etc.]
*/
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user-doc/WhatsNew.txt
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\section NewFeatures List of new features
- Input file (plumed.dat) syntax is much more flexible and has more
error checking
(see \ref NewInputSyntax)
. Units are treated
error checking. Units are treated
consistently, so that the plumed.dat file can be ported from on
MD code to another.
- Plumed is now compiled as a library, independently of the MD code.
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@@ -32,15 +32,13 @@
Caveats:
- Plumed 2 input file (plumed.dat) has a syntax which is not
compatible with Plumed 1
(see \ref NewInputSyntax)
.
compatible with Plumed 1.
Transition should be easy, but cannot
be done just using the new version with the old input file.
- Plumed 2 is written in C++, thus requires a C++ compiler
- Plumed 2 may not include all the features that were available
in plumed 1.
\section NewInputSyntax New syntax for the input file
[Briefly describe the difference between old and new input]
A tutorial explaining how to move from plumed 1 to plumed 2 is available (see \ref moving).
*/
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