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Martin Kurečka
Plumed AlphaFold
Commits
1a4c2255
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Commit
1a4c2255
authored
6 years ago
by
Giovanni Bussi
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Comment on virial bug (see #414)
parent
6365c1a5
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@@ -27,6 +27,12 @@ make no-user-plumed
Also
notice
that
command
"fix plumed"
should
be
used
in
lammps
input
file
*
after
*
the
relevant
input
parameters
have
been
set
(
e
.
g
.
after
"timestep"
command
)
\
bug
The
provided
patch
does
not
pass
the
virial
correctly
to
PLUMED
(
see
https
://
github
.
com
/
plumed
/
plumed2
/
issues
/
377
).
If
you
need
to
perform
constant
pressure
simulations
you
should
download
a
LAMMPS
version
newer
than
November
2018
,
where
the
mentioned
bug
has
been
fixed
,
that
natively
supports
PLUMED
2
.
4
.
If
you
need
to
use
LAMMPS
with
fixed
virial
with
PLUMED
2
.
3
,
you
can
compile
LAMMPS
with
PLUMED
2
.
4
using
runtime
binding
and
then
set
the
variable
PLUMED_KERNEL
to
load
PLUMED
2
.
3
.
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
.
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