| /dports/science/py-pymol/pymol-open-source-2.4.0/contrib/uiuc/plugins/molfile_plugin/src/ |
| H A D | netcdfplugin.c | 106 amberdata amber; member
120 if (cdf->amber.title) in close_cdf_read()
121 free(cdf->amber.title); in close_cdf_read()
126 if (cdf->amber.program) in close_cdf_read()
157 amberdata *amber = &cdf->amber; in open_amber_cdf_read() local
161 amber->is_restart = 1; in open_amber_cdf_read()
237 rc = nc_inq_dimlen(cdf->ncid, amber->spatialdimid, &amber->spatialdim); in open_amber_cdf_read()
254 rc = nc_inq_dimlen(cdf->ncid, amber->atomdimid, &amber->atomdim); in open_amber_cdf_read()
271 rc = nc_inq_dimlen(cdf->ncid, amber->framedimid, &amber->framedim); in open_amber_cdf_read()
342 amber->has_box = 1; in open_amber_cdf_read()
[all …]
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| /dports/www/chromium-legacy/chromium-88.0.4324.182/third_party/angle/third_party/VK-GL-CTS/src/external/vulkancts/modules/vulkan/amber/ |
| H A D | vktAmberTestCase.cpp | 238 amber::Value value; in LoadBufferData()
258 m_recipe = new amber::Recipe(); in parse()
260 amber::Amber am (&delegate); in parse()
301 case amber::kShaderTypeCompute: in initPrograms()
306 case amber::kShaderTypeGeometry: in initPrograms()
316 case amber::kShaderTypeVertex: in initPrograms()
331 case amber::kShaderTypeMulti: in initPrograms()
345 amber::Amber am (DE_NULL); in iterate()
346 amber::Options amber_options; in iterate()
347 amber::ShaderMap shaderMap; in iterate()
[all …]
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| /dports/science/gromacs/gromacs-2021.4/share/top/amber03.ff/ |
| H A D | urea.itp | 6 1 C 1 URE C 1 0.880229 12.01000 ; amber C type
7 2 O 1 URE O 2 -0.613359 16.00000 ; amber O type
8 3 N 1 URE N1 3 -0.923545 14.01000 ; amber N type
9 4 H 1 URE H11 4 0.395055 1.00800 ; amber H type
10 5 H 1 URE H12 5 0.395055 1.00800 ; amber H type
11 6 N 1 URE N2 6 -0.923545 14.01000 ; amber N type
12 7 H 1 URE H21 7 0.395055 1.00800 ; amber H type
13 8 H 1 URE H22 8 0.395055 1.00800 ; amber H type
|
| /dports/science/gromacs/gromacs-2021.4/share/top/amber99.ff/ |
| H A D | urea.itp | 6 1 C 1 URE C 1 0.880229 12.01000 ; amber C type
7 2 O 1 URE O 2 -0.613359 16.00000 ; amber O type
8 3 N 1 URE N1 3 -0.923545 14.01000 ; amber N type
9 4 H 1 URE H11 4 0.395055 1.00800 ; amber H type
10 5 H 1 URE H12 5 0.395055 1.00800 ; amber H type
11 6 N 1 URE N2 6 -0.923545 14.01000 ; amber N type
12 7 H 1 URE H21 7 0.395055 1.00800 ; amber H type
13 8 H 1 URE H22 8 0.395055 1.00800 ; amber H type
|
| /dports/science/gromacs/gromacs-2021.4/share/top/amber99sb-ildn.ff/ |
| H A D | urea.itp | 6 1 C 1 URE C 1 0.880229 12.01000 ; amber C type
7 2 O 1 URE O 2 -0.613359 16.00000 ; amber O type
8 3 N 1 URE N1 3 -0.923545 14.01000 ; amber N type
9 4 H 1 URE H11 4 0.395055 1.00800 ; amber H type
10 5 H 1 URE H12 5 0.395055 1.00800 ; amber H type
11 6 N 1 URE N2 6 -0.923545 14.01000 ; amber N type
12 7 H 1 URE H21 7 0.395055 1.00800 ; amber H type
13 8 H 1 URE H22 8 0.395055 1.00800 ; amber H type
|
| /dports/science/gromacs/gromacs-2021.4/share/top/amber99sb.ff/ |
| H A D | urea.itp | 6 1 C 1 URE C 1 0.880229 12.01000 ; amber C type
7 2 O 1 URE O 2 -0.613359 16.00000 ; amber O type
8 3 N 1 URE N1 3 -0.923545 14.01000 ; amber N type
9 4 H 1 URE H11 4 0.395055 1.00800 ; amber H type
10 5 H 1 URE H12 5 0.395055 1.00800 ; amber H type
11 6 N 1 URE N2 6 -0.923545 14.01000 ; amber N type
12 7 H 1 URE H21 7 0.395055 1.00800 ; amber H type
13 8 H 1 URE H22 8 0.395055 1.00800 ; amber H type
|
| /dports/science/gromacs/gromacs-2021.4/share/top/amberGS.ff/ |
| H A D | urea.itp | 6 1 C 1 URE C 1 0.880229 12.01000 ; amber C type
7 2 O 1 URE O 2 -0.613359 16.00000 ; amber O type
8 3 N 1 URE N1 3 -0.923545 14.01000 ; amber N type
9 4 H 1 URE H11 4 0.395055 1.00800 ; amber H type
10 5 H 1 URE H12 5 0.395055 1.00800 ; amber H type
11 6 N 1 URE N2 6 -0.923545 14.01000 ; amber N type
12 7 H 1 URE H21 7 0.395055 1.00800 ; amber H type
13 8 H 1 URE H22 8 0.395055 1.00800 ; amber H type
|
| /dports/science/gromacs/gromacs-2021.4/share/top/amber94.ff/ |
| H A D | urea.itp | 7 1 C 1 URE C 1 0.880229 12.01000 ; amber C type
8 2 O 1 URE O 2 -0.613359 16.00000 ; amber O type
9 3 N 1 URE N1 3 -0.923545 14.01000 ; amber N type
10 4 H 1 URE H11 4 0.395055 1.00800 ; amber H type
11 5 H 1 URE H12 5 0.395055 1.00800 ; amber H type
12 6 N 1 URE N2 6 -0.923545 14.01000 ; amber N type
13 7 H 1 URE H21 7 0.395055 1.00800 ; amber H type
14 8 H 1 URE H22 8 0.395055 1.00800 ; amber H type
|
| /dports/science/gromacs/gromacs-2021.4/share/top/amber96.ff/ |
| H A D | urea.itp | 7 1 C 1 URE C 1 0.880229 12.01000 ; amber C type
8 2 O 1 URE O 2 -0.613359 16.00000 ; amber O type
9 3 N 1 URE N1 3 -0.923545 14.01000 ; amber N type
10 4 H 1 URE H11 4 0.395055 1.00800 ; amber H type
11 5 H 1 URE H12 5 0.395055 1.00800 ; amber H type
12 6 N 1 URE N2 6 -0.923545 14.01000 ; amber N type
13 7 H 1 URE H21 7 0.395055 1.00800 ; amber H type
14 8 H 1 URE H22 8 0.395055 1.00800 ; amber H type
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/NEB/regtest-2/ |
| H A D | 2gly_DIIS-SD-NEB.inp | 5 parm_file_name ../amber/mol.pot
34 COORD_FILE_NAME ../amber/mol.pdb
37 CONN_FILE_NAME ../amber/mol.psf
70 COORD_FILE_NAME ../amber/MOL.0.xyz
73 COORD_FILE_NAME ../amber/MOL.1.xyz
76 COORD_FILE_NAME ../amber/MOL.2.xyz
79 COORD_FILE_NAME ../amber/MOL.3.xyz
82 COORD_FILE_NAME ../amber/MOL.4.xyz
|
| H A D | 2gly_DIIS-SM.inp | 5 parm_file_name ../amber/mol.pot
34 COORD_FILE_NAME ../amber/mol.pdb
37 CONN_FILE_NAME ../amber/mol.psf
74 COORD_FILE_NAME ../amber/MOL.0.xyz
77 COORD_FILE_NAME ../amber/MOL.1.xyz
80 COORD_FILE_NAME ../amber/MOL.2.xyz
83 COORD_FILE_NAME ../amber/MOL.3.xyz
86 COORD_FILE_NAME ../amber/MOL.4.xyz
|
| H A D | 2gly_DIIS-OEP-NEB.inp | 5 parm_file_name ../amber/mol.pot
34 COORD_FILE_NAME ../amber/mol.pdb
37 CONN_FILE_NAME ../amber/mol.psf
74 COORD_FILE_NAME ../amber/MOL.0.xyz
77 COORD_FILE_NAME ../amber/MOL.1.xyz
80 COORD_FILE_NAME ../amber/MOL.2.xyz
83 COORD_FILE_NAME ../amber/MOL.3.xyz
86 COORD_FILE_NAME ../amber/MOL.4.xyz
|
| H A D | 2gly_DIIS-SD-2.inp | 5 parm_file_name ../amber/mol.pot
34 COORD_FILE_NAME ../amber/mol.pdb
37 CONN_FILE_NAME ../amber/mol.psf
72 COORD_FILE_NAME ../amber/MOL.0.xyz
75 COORD_FILE_NAME ../amber/MOL.1.xyz
78 COORD_FILE_NAME ../amber/MOL.2.xyz
81 COORD_FILE_NAME ../amber/MOL.3.xyz
84 COORD_FILE_NAME ../amber/MOL.4.xyz
|
| H A D | 2gly_DIIS-DNEB.inp | 5 parm_file_name ../amber/mol.pot
34 COORD_FILE_NAME ../amber/mol.pdb
37 CONN_FILE_NAME ../amber/mol.psf
73 COORD_FILE_NAME ../amber/MOL.0.xyz
76 COORD_FILE_NAME ../amber/MOL.1.xyz
79 COORD_FILE_NAME ../amber/MOL.2.xyz
82 COORD_FILE_NAME ../amber/MOL.3.xyz
85 COORD_FILE_NAME ../amber/MOL.4.xyz
|
| H A D | 2gly_DIIS-NEB.inp | 5 parm_file_name ../amber/mol.pot
34 COORD_FILE_NAME ../amber/mol.pdb
37 CONN_FILE_NAME ../amber/mol.psf
74 COORD_FILE_NAME ../amber/MOL.0.xyz
77 COORD_FILE_NAME ../amber/MOL.1.xyz
80 COORD_FILE_NAME ../amber/MOL.2.xyz
83 COORD_FILE_NAME ../amber/MOL.3.xyz
86 COORD_FILE_NAME ../amber/MOL.4.xyz
|
| /dports/science/cp2k-data/cp2k-7.1.0/tests/NEB/regtest-2/ |
| H A D | 2gly_DIIS-SD-NEB.inp | 5 parm_file_name ../amber/mol.pot
34 COORD_FILE_NAME ../amber/mol.pdb
37 CONN_FILE_NAME ../amber/mol.psf
70 COORD_FILE_NAME ../amber/MOL.0.xyz
73 COORD_FILE_NAME ../amber/MOL.1.xyz
76 COORD_FILE_NAME ../amber/MOL.2.xyz
79 COORD_FILE_NAME ../amber/MOL.3.xyz
82 COORD_FILE_NAME ../amber/MOL.4.xyz
|
| H A D | 2gly_DIIS-SM.inp | 5 parm_file_name ../amber/mol.pot
34 COORD_FILE_NAME ../amber/mol.pdb
37 CONN_FILE_NAME ../amber/mol.psf
74 COORD_FILE_NAME ../amber/MOL.0.xyz
77 COORD_FILE_NAME ../amber/MOL.1.xyz
80 COORD_FILE_NAME ../amber/MOL.2.xyz
83 COORD_FILE_NAME ../amber/MOL.3.xyz
86 COORD_FILE_NAME ../amber/MOL.4.xyz
|
| H A D | 2gly_DIIS-SD-2.inp | 5 parm_file_name ../amber/mol.pot
34 COORD_FILE_NAME ../amber/mol.pdb
37 CONN_FILE_NAME ../amber/mol.psf
72 COORD_FILE_NAME ../amber/MOL.0.xyz
75 COORD_FILE_NAME ../amber/MOL.1.xyz
78 COORD_FILE_NAME ../amber/MOL.2.xyz
81 COORD_FILE_NAME ../amber/MOL.3.xyz
84 COORD_FILE_NAME ../amber/MOL.4.xyz
|
| H A D | 2gly_DIIS-OEP-NEB.inp | 5 parm_file_name ../amber/mol.pot
34 COORD_FILE_NAME ../amber/mol.pdb
37 CONN_FILE_NAME ../amber/mol.psf
74 COORD_FILE_NAME ../amber/MOL.0.xyz
77 COORD_FILE_NAME ../amber/MOL.1.xyz
80 COORD_FILE_NAME ../amber/MOL.2.xyz
83 COORD_FILE_NAME ../amber/MOL.3.xyz
86 COORD_FILE_NAME ../amber/MOL.4.xyz
|
| H A D | 2gly_DIIS-DNEB.inp | 5 parm_file_name ../amber/mol.pot
34 COORD_FILE_NAME ../amber/mol.pdb
37 CONN_FILE_NAME ../amber/mol.psf
73 COORD_FILE_NAME ../amber/MOL.0.xyz
76 COORD_FILE_NAME ../amber/MOL.1.xyz
79 COORD_FILE_NAME ../amber/MOL.2.xyz
82 COORD_FILE_NAME ../amber/MOL.3.xyz
85 COORD_FILE_NAME ../amber/MOL.4.xyz
|
| H A D | 2gly_DIIS-NEB.inp | 5 parm_file_name ../amber/mol.pot
34 COORD_FILE_NAME ../amber/mol.pdb
37 CONN_FILE_NAME ../amber/mol.psf
74 COORD_FILE_NAME ../amber/MOL.0.xyz
77 COORD_FILE_NAME ../amber/MOL.1.xyz
80 COORD_FILE_NAME ../amber/MOL.2.xyz
83 COORD_FILE_NAME ../amber/MOL.3.xyz
86 COORD_FILE_NAME ../amber/MOL.4.xyz
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/NEB/regtest-1/ |
| H A D | 2gly_B-NEB.inp | 5 parm_file_name ../amber/mol.pot
34 COORD_FILE_NAME ../amber/mol.pdb
37 CONN_FILE_NAME ../amber/mol.psf
81 COORD_FILE_NAME ../amber/MOL.0.xyz
84 COORD_FILE_NAME ../amber/MOL.1.xyz
87 COORD_FILE_NAME ../amber/MOL.2.xyz
90 COORD_FILE_NAME ../amber/MOL.3.xyz
93 COORD_FILE_NAME ../amber/MOL.4.xyz
|
| H A D | 2gly_EB-NEB.inp | 5 parm_file_name ../amber/mol.pot
34 COORD_FILE_NAME ../amber/mol.pdb
37 CONN_FILE_NAME ../amber/mol.psf
81 COORD_FILE_NAME ../amber/MOL.0.xyz
84 COORD_FILE_NAME ../amber/MOL.1.xyz
87 COORD_FILE_NAME ../amber/MOL.2.xyz
90 COORD_FILE_NAME ../amber/MOL.3.xyz
93 COORD_FILE_NAME ../amber/MOL.4.xyz
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/NEB/regtest-3/ |
| H A D | 2gly_IT-NEB.inp | 6 parm_file_name ../amber/mol.pot
35 COORD_FILE_NAME ../amber/mol.pdb
38 CONN_FILE_NAME ../amber/mol.psf
87 COORD_FILE_NAME ../amber/MOL.0.xyz
90 COORD_FILE_NAME ../amber/MOL.1.xyz
93 COORD_FILE_NAME ../amber/MOL.2.xyz
96 COORD_FILE_NAME ../amber/MOL.3.xyz
99 COORD_FILE_NAME ../amber/MOL.4.xyz
|
| H A D | 2gly_IT-NEB-res.inp | 7 parm_file_name ../amber/mol.pot
36 COORD_FILE_NAME ../amber/mol.pdb
39 CONN_FILE_NAME ../amber/mol.psf
83 COORD_FILE_NAME ../amber/MOL.0.xyz
86 COORD_FILE_NAME ../amber/MOL.1.xyz
89 COORD_FILE_NAME ../amber/MOL.2.xyz
92 COORD_FILE_NAME ../amber/MOL.3.xyz
95 COORD_FILE_NAME ../amber/MOL.4.xyz
|