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nomad-lab
nomad-meta-info
Commits
3c831ce4
Commit
3c831ce4
authored
7 years ago
by
Berk Onat
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Rearranging meta info for CHARMM parser
parent
206c85c7
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meta_info/nomad_meta_info/charmm.nomadmetainfo.json
+21
-21
21 additions, 21 deletions
meta_info/nomad_meta_info/charmm.nomadmetainfo.json
with
21 additions
and
21 deletions
meta_info/nomad_meta_info/charmm.nomadmetainfo.json
+
21
−
21
View file @
3c831ce4
...
...
@@ -448,7 +448,7 @@
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_charmm_section_
input_output_file
s"
"x_charmm_section_
control_parameter
s"
]
},
{
"description"
:
"charmm output trajectory file."
,
...
...
@@ -457,7 +457,7 @@
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_charmm_section_
input_output_file
s"
"x_charmm_section_
control_parameter
s"
]
},
{
"description"
:
"charmm output trajectory file."
,
...
...
@@ -466,7 +466,7 @@
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_charmm_section_
input_output_file
s"
"x_charmm_section_
control_parameter
s"
]
},
{
"description"
:
"charmm output file for velocities in the trajectory."
,
...
...
@@ -475,7 +475,7 @@
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_charmm_section_
input_output_file
s"
"x_charmm_section_
control_parameter
s"
]
},
{
"description"
:
"charmm output file for forces in the trajectory."
,
...
...
@@ -484,7 +484,7 @@
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_charmm_section_
input_output_file
s"
"x_charmm_section_
control_parameter
s"
]
},
{
"description"
:
"charmm output coordinates file."
,
...
...
@@ -493,7 +493,7 @@
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_charmm_section_
input_output_file
s"
"x_charmm_section_
control_parameter
s"
]
},
{
"description"
:
"charmm output coordinates on log."
,
...
...
@@ -502,7 +502,7 @@
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_charmm_section_
input_output_file
s"
"x_charmm_section_
control_parameter
s"
]
},
{
"description"
:
"charmm output velocities file."
,
...
...
@@ -511,7 +511,7 @@
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_charmm_section_
input_output_file
s"
"x_charmm_section_
control_parameter
s"
]
},
{
"description"
:
"charmm output forces file."
,
...
...
@@ -520,7 +520,7 @@
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_charmm_section_
input_output_file
s"
"x_charmm_section_
control_parameter
s"
]
},
{
"description"
:
"charmm input coordinates file."
,
...
...
@@ -529,7 +529,7 @@
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_charmm_section_
input_output_file
s"
"x_charmm_section_
control_parameter
s"
]
},
{
"description"
:
"charmm input coordinate on log file."
,
...
...
@@ -538,7 +538,7 @@
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_charmm_section_
input_output_file
s"
"x_charmm_section_
control_parameter
s"
]
},
{
"description"
:
"charmm input velocities file."
,
...
...
@@ -547,7 +547,7 @@
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_charmm_section_
input_output_file
s"
"x_charmm_section_
control_parameter
s"
]
},
{
"description"
:
"charmm restart coordinates file."
,
...
...
@@ -556,7 +556,7 @@
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_charmm_section_
input_output_file
s"
"x_charmm_section_
control_parameter
s"
]
},
{
"description"
:
"charmm restart velocities file."
,
...
...
@@ -565,7 +565,7 @@
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_charmm_section_
input_output_file
s"
"x_charmm_section_
control_parameter
s"
]
},
{
"description"
:
"charmm RTF residue file."
,
...
...
@@ -574,7 +574,7 @@
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_charmm_section_
input_output_file
s"
"x_charmm_section_
control_parameter
s"
]
},
{
"description"
:
"charmm PRM parameter file."
,
...
...
@@ -583,7 +583,7 @@
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_charmm_section_
input_output_file
s"
"x_charmm_section_
control_parameter
s"
]
},
{
"description"
:
"charmm CRD coordinates file."
,
...
...
@@ -592,7 +592,7 @@
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_charmm_section_
input_output_file
s"
"x_charmm_section_
control_parameter
s"
]
},
{
"description"
:
"charmm stream input/output."
,
...
...
@@ -601,7 +601,7 @@
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_charmm_section_
input_output_file
s"
"x_charmm_section_
control_parameter
s"
]
},
{
"description"
:
"charmm stream RTF input."
,
...
...
@@ -610,7 +610,7 @@
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_charmm_section_
input_output_file
s"
"x_charmm_section_
control_parameter
s"
]
},
{
"description"
:
"charmm stream parameter input."
,
...
...
@@ -619,7 +619,7 @@
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_charmm_section_
input_output_file
s"
"x_charmm_section_
control_parameter
s"
]
},
{
"description"
:
"charmm MD output log file."
,
...
...
@@ -628,7 +628,7 @@
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_charmm_section_
input_output_file
s"
"x_charmm_section_
control_parameter
s"
]
},
{
"description"
:
"Parameters of mdin belonging to x_charmm_section_control_parameters."
,
...
...
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