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Martin Kurečka
Plumed AlphaFold
Commits
093d0328
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Commit
093d0328
authored
11 years ago
by
Giovanni Bussi
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Closes #67
parent
d4dd52b3
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patches/lammps-6Apr13.config
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patches/lammps-6Apr13.config
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093d0328
...
...
@@ -15,13 +15,22 @@ function plumed_after_revert(){
}
function
plumed_patch_info
(){
echo
""
echo
"PLUMED can be incorporated into LAMMPS using a simple patching procedure."
echo
"Patching must be done _before_ LAMMPS is configured."
echo
"After patching, one should enable PLUMED using the command"
echo
"make yes-user-plumed"
echo
"In the same way, before reverting one should disable PLUMED using the command"
echo
"make no-user-plumed"
echo
echo
"For more information on LAMMPS you should visit http://lammps.sandia.gov/"
cat
<<
EOF
PLUMED
can
be
incorporated
into
LAMMPS
using
a
simple
patching
procedure
.
Patching
must
be
done
_
before_
LAMMPS
is
configured
.
After
patching
,
one
should
enable
PLUMED
using
the
command
make
yes
-
user
-
plumed
In
the
same
way
,
before
reverting
one
should
disable
PLUMED
using
the
command
make
no
-
user
-
plumed
Also
notice
that
command
"fix plumed"
should
be
used
in
lammps
input
file
*
after
*
setting
the
relevant
input
parameters
(
e
.
g
.
after
"timestep"
command
)
See
also
http
://
lammps
.
sandia
.
gov
/
doc
/
Section_commands
.
html
for
further
info
on
processing
LAMMPS
input
,
as
well
as
this
discussion
on
github
:
http
://
github
.
com
/
plumed
/
plumed2
/
issues
/
67
.
For
more
information
on
LAMMPS
you
should
visit
http
://
lammps
.
sandia
.
gov
/
EOF
}
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