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Scientific Software
MDANSE
Commits
4755ad1f
Commit
4755ad1f
authored
Jul 09, 2020
by
Remi Perenon
Browse files
10^-3 mass tolerance seems better for LAMMPS converter
parent
db981228
Changes
1
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Inline
Side-by-side
Src/Framework/Jobs/LAMMPS.py
View file @
4755ad1f
...
...
@@ -129,7 +129,7 @@ class LAMMPSConverter(Converter):
'default'
:
os
.
path
.
join
(
'..'
,
'..'
,
'..'
,
'Data'
,
'Trajectories'
,
'LAMMPS'
,
'glycyl_L_alanine_charmm.config'
)})
settings
[
'trajectory_file'
]
=
(
'input_file'
,
{
'label'
:
"LAMMPS trajectory file"
,
'default'
:
os
.
path
.
join
(
'..'
,
'..'
,
'..'
,
'Data'
,
'Trajectories'
,
'LAMMPS'
,
'glycyl_L_alanine_charmm.lammps'
)})
settings
[
'mass_tolerance'
]
=
(
'float'
,
{
'label'
:
"mass tolerance (uma)"
,
'default'
:
1.0e-
5
,
'mini'
:
1.0e-9
})
settings
[
'mass_tolerance'
]
=
(
'float'
,
{
'label'
:
"mass tolerance (uma)"
,
'default'
:
1.0e-
3
,
'mini'
:
1.0e-9
})
settings
[
'time_step'
]
=
(
'float'
,
{
'label'
:
"time step (fs)"
,
'default'
:
1.0
,
'mini'
:
1.0e-9
})
settings
[
'n_steps'
]
=
(
'integer'
,
{
'label'
:
"number of time steps"
,
'default'
:
1
,
'mini'
:
0
})
settings
[
'output_files'
]
=
(
'output_files'
,
{
'formats'
:[
"netcdf"
]})
...
...
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