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Martin Kurečka
Plumed AlphaFold
Commits
8d7e1481
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Commit
8d7e1481
authored
8 years ago
by
Carlo Camilloni
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gmx patches: added notes on how to compile gromacs
with plumed static libraries
parent
667da1b3
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patches/gromacs-2016.config
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patches/gromacs-2016.config
patches/gromacs-5.1.4.config
+6
-0
6 additions, 0 deletions
patches/gromacs-5.1.4.config
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0 deletions
patches/gromacs-2016.config
+
6
−
0
View file @
8d7e1481
...
...
@@ -11,6 +11,12 @@ cat << EOF
PLUMED
can
be
incorporated
into
gromacs
using
the
standard
patching
procedure
.
Patching
must
be
done
in
the
gromacs
root
directory
_
before_
the
cmake
command
is
invoked
.
On
clusters
you
may
want
to
patch
gromacs
using
the
static
version
of
plumed
,
in
this
case
building
gromacs
can
result
in
multiple
errors
.
One
possible
solution
is
to
configure
gromacs
with
these
additional
options
:
cmake
-
DBUILD_SHARED_LIBS
=
OFF
-
DGMX_PREFER_STATIC_LIBS
=
ON
To
enable
PLUMED
in
a
gromacs
simulation
one
should
use
mdrun
with
an
extra
-
plumed
flag
.
The
flag
can
be
used
to
specify
the
name
of
the
PLUMED
input
file
,
e
.
g
.:
...
...
This diff is collapsed.
Click to expand it.
patches/gromacs-5.1.4.config
+
6
−
0
View file @
8d7e1481
...
...
@@ -10,6 +10,12 @@ cat << EOF
PLUMED
can
be
incorporated
into
gromacs
using
the
standard
patching
procedure
.
Patching
must
be
done
in
the
gromacs
root
directory
_
before_
the
cmake
command
is
invoked
.
On
clusters
you
may
want
to
patch
gromacs
using
the
static
version
of
plumed
,
in
this
case
building
gromacs
can
result
in
multiple
errors
.
One
possible
solution
is
to
configure
gromacs
with
these
additional
options
:
cmake
-
DBUILD_SHARED_LIBS
=
OFF
-
DGMX_PREFER_STATIC_LIBS
=
ON
To
enable
PLUMED
in
a
gromacs
simulation
one
should
use
mdrun
with
an
extra
-
plumed
flag
.
The
flag
can
be
used
to
specify
the
name
of
the
PLUMED
input
file
,
e
.
g
.:
...
...
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Click to expand it.
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