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Martin Kurečka
Plumed AlphaFold
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6187c6d4
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6187c6d4
authored
4 years ago
by
Massimiliano Bonomi
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driver stuff
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7bc01853
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user-doc/tutorials/a-master-ISDD-1.txt
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@@ -173,9 +173,9 @@ This tutorial has been tested with PLUMED version 2.6.2.
\subsection master-ISDD-1-ex-1 Exercise 1: Computing and printing simple collective variables
In this exercise, we will make practice with computing and printing collective variables.
To analyze the trajectories provided here,
you should
:
-
C
reate a PLUMED input file with a text editor (
let us call it
`plumed.dat`) similar to the one above;
-
R
un the
command `plumed driver` (see below)
.
To analyze the trajectories provided here,
we will
:
-
c
reate a PLUMED input file with a text editor (
typically called
`plumed.dat`) similar to the one above;
-
r
un the
PLUMED \ref driver utility
.
Notice that you can also visualize trajectories with VMD directly.
For example, the trajectory `traj-whole.xtc` can be visualized with the command:
...
...
@@ -191,7 +191,7 @@ Let's prepare a PLUMED input file to calculate:
For \ref COORDINATION, set reference distance `R_0` to 8.0 A (be careful with units!!).
Below you can find a sample `plumed.dat` file that you can use as a template.
Whenever you see an highlighted \highlight{FILL} string, be careful because this is a string that you
should
replace.
Whenever you see an highlighted \highlight{FILL} string, be careful because this is a string that you
must
replace.
\plumedfile
# Compute gyration radius on CA atoms:
...
...
@@ -204,7 +204,7 @@ co: COORDINATION GROUPA=__FILL__ R_0=__FILL__
PRINT ARG=r,co FILE=COLVAR STRIDE=__FILL__
\endplumedfile
Once your `plumed.dat` file is complete, you can
use it with the following command
:
Once your `plumed.dat` file is complete, you can
run the PLUMED \ref driver as follows
:
\verbatim
> plumed driver --plumed plumed.dat --mf_xtc traj-broken.xtc
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