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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/CHARMM/examples/data/
H A Dpar_all22_prot.inp171 HB CT1 330.000 1.0800 ! ALLOW PEP
173 HB CT2 330.000 1.0800 ! ALLOW PEP
175 HB CT3 330.000 1.0800 ! ALLOW PEP
303 OS CD 150.000 1.3340 ! ALLOW POL PEP
305 OS CT3 340.000 1.4300 ! ALLOW POL PEP
653 HB CT1 C 50.000 109.5000 ! ALLOW PEP
659 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP
661 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP
663 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP
773 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/sample_pot/
H A Dpar_all22_prot.inp171 HB CT1 330.000 1.0800 ! ALLOW PEP
173 HB CT2 330.000 1.0800 ! ALLOW PEP
175 HB CT3 330.000 1.0800 ! ALLOW PEP
303 OS CD 150.000 1.3340 ! ALLOW POL PEP
305 OS CT3 340.000 1.4300 ! ALLOW POL PEP
653 HB CT1 C 50.000 109.5000 ! ALLOW PEP
659 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP
661 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP
663 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP
773 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP
[all …]
H A Dcharmm.pot223 HB CT1 330.000 1.0800 ! ALLOW PEP
225 HB CT2 330.000 1.0800 ! ALLOW PEP
227 HB CT3 330.000 1.0800 ! ALLOW PEP
355 OS CD 150.000 1.3340 ! ALLOW POL PEP
357 OS CT3 340.000 1.4300 ! ALLOW POL PEP
749 HB CT1 C 50.000 109.5000 ! ALLOW PEP
755 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP
757 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP
759 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP
869 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP
[all …]
H A Dpar_all27_prot_lipid.inp223 HB CT1 330.000 1.0800 ! ALLOW PEP
225 HB CT2 330.000 1.0800 ! ALLOW PEP
227 HB CT3 330.000 1.0800 ! ALLOW PEP
355 OS CD 150.000 1.3340 ! ALLOW POL PEP
357 OS CT3 340.000 1.4300 ! ALLOW POL PEP
749 HB CT1 C 50.000 109.5000 ! ALLOW PEP
755 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP
757 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP
759 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP
869 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP
[all …]
H A Dethene_fake.pot223 HB CT1 330.000 1.0800 ! ALLOW PEP
225 HB CT2 330.000 1.0800 ! ALLOW PEP
227 HB CT3 330.000 1.0800 ! ALLOW PEP
355 OS CD 150.000 1.3340 ! ALLOW POL PEP
357 OS CT3 340.000 1.4300 ! ALLOW POL PEP
749 HB CT1 C 50.000 109.5000 ! ALLOW PEP
755 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP
757 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP
759 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP
869 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/sample_pot/
H A Dpar_all22_prot.inp171 HB CT1 330.000 1.0800 ! ALLOW PEP
173 HB CT2 330.000 1.0800 ! ALLOW PEP
175 HB CT3 330.000 1.0800 ! ALLOW PEP
303 OS CD 150.000 1.3340 ! ALLOW POL PEP
305 OS CT3 340.000 1.4300 ! ALLOW POL PEP
653 HB CT1 C 50.000 109.5000 ! ALLOW PEP
659 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP
661 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP
663 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP
773 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP
[all …]
H A Dethene_fake.pot223 HB CT1 330.000 1.0800 ! ALLOW PEP
225 HB CT2 330.000 1.0800 ! ALLOW PEP
227 HB CT3 330.000 1.0800 ! ALLOW PEP
355 OS CD 150.000 1.3340 ! ALLOW POL PEP
357 OS CT3 340.000 1.4300 ! ALLOW POL PEP
749 HB CT1 C 50.000 109.5000 ! ALLOW PEP
755 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP
757 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP
759 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP
869 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP
[all …]
H A Dpar_all27_prot_lipid.inp223 HB CT1 330.000 1.0800 ! ALLOW PEP
225 HB CT2 330.000 1.0800 ! ALLOW PEP
227 HB CT3 330.000 1.0800 ! ALLOW PEP
355 OS CD 150.000 1.3340 ! ALLOW POL PEP
357 OS CT3 340.000 1.4300 ! ALLOW POL PEP
749 HB CT1 C 50.000 109.5000 ! ALLOW PEP
755 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP
757 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP
759 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP
869 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP
[all …]
H A Dcharmm.pot223 HB CT1 330.000 1.0800 ! ALLOW PEP
225 HB CT2 330.000 1.0800 ! ALLOW PEP
227 HB CT3 330.000 1.0800 ! ALLOW PEP
355 OS CD 150.000 1.3340 ! ALLOW POL PEP
357 OS CT3 340.000 1.4300 ! ALLOW POL PEP
749 HB CT1 C 50.000 109.5000 ! ALLOW PEP
755 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP
757 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP
759 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP
869 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP
[all …]
/dports/biology/protomol/protomol/examples/bpti_water_1101/
H A Dbpti.par171 HB CT1 330.000 1.0800 ! ALLOW PEP
173 HB CT2 330.000 1.0800 ! ALLOW PEP
175 HB CT3 330.000 1.0800 ! ALLOW PEP
303 OS CD 150.000 1.3340 ! ALLOW POL PEP
305 OS CT3 340.000 1.4300 ! ALLOW POL PEP
653 HB CT1 C 50.000 109.5000 ! ALLOW PEP
659 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP
661 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP
663 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP
773 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP
[all …]
/dports/biology/protomol/protomol/examples/bpti_water_14281/
H A Dbpti.par98 BOND H CD 330.000 {SD= .030} 1.110 ! ALLOW PEP POL ARO
124 BOND HB CT1 330.000 {SD= .030} 1.080 ! ALLOW PEP
126 BOND HB CT2 330.000 {SD= .030} 1.080 ! ALLOW PEP
128 BOND HB CT3 330.000 {SD= .030} 1.080 ! ALLOW PEP
254 BOND OS CD 150.000 {SD= .044} 1.334 ! ALLOW POL PEP
256 BOND OS CT3 340.000 {SD= .030} 1.430 ! ALLOW POL PEP
562 ANGLE HB CT1 C 50.00 {SD= .077} 109.5000 ! ALLOW PEP
568 ANGLE HB CT1 CT1 35.00 {SD= .092} 111.0000 ! ALLOW PEP
680 ANGLE NH1 CT1 HB 48.00 {SD= .079} 108.0000 ! ALLOW PEP
688 ANGLE NH1 CT2 HB 48.00 {SD= .079} 108.0000 ! ALLOW PEP
[all …]
/dports/science/mdynamix/md528/makemol/
H A DCharmm_prot.ff105 H CD 1.1100 1381.7 ! ALLOW PEP POL AR
138 NC2 C 1.3650 1938.6 ! ALLOW PEP POL AR
142 NH1 C 1.3450 1549.2 ! ALLOW PEP POL AR
146 NH1 H 0.9970 1842.3 ! ALLOW PEP POL AR
147 NH1 HC 0.9800 1695.7 ! ALLOW PEP POL AR
148 NH2 CC 1.3600 1800.4 ! ALLOW PEP POL AR
176 O C 1.2300 2595.9 ! ALLOW PEP POL AR
177 O CC 1.2300 2721.5 ! ALLOW PEP POL AR
178 OB CC 1.2200 3140.2 ! ALLOW PEP POL AR
1353 C 3.5640 0.4606 ! ALLOW PEP POL AR
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/tools/ch2lmp/example-cmap/
H A Dpar_all36_prot.prm204 HB1 CT1 330.000 1.0800 ! ALLOW PEP
206 HB2 CT2 330.000 1.0800 ! ALLOW PEP
208 !HB3 CT3 330.000 1.0800 ! ALLOW PEP
314 OS CD 150.000 1.3340 ! ALLOW POL PEP
316 OS CT3 340.000 1.4300 ! ALLOW POL PEP
650 HB1 CT1 C 50.000 109.5000 ! ALLOW PEP
656 HB1 CT1 CT1 35.000 111.0000 ! ALLOW PEP
658 HB1 CT1 CT2 35.000 111.0000 ! ALLOW PEP
660 HB1 CT1 CT3 35.000 111.0000 ! ALLOW PEP
759 NH1 CT1 HB1 48.000 108.0000 ! ALLOW PEP
[all …]
/dports/net/py-mpi4py/mpi4py-3.1.3/src/mpi4py/MPI/
H A Dtypemap.pxi15 AddTypeMap(TypeDict, "?" , __CXX_BOOL__ ) # PEP-3118 & NumPy
17 AddTypeMap(TypeDict, "?" , __C_BOOL__ ) # PEP-3118 & NumPy
19 AddTypeMap(TypeDict, "c" , __CHAR__ ) # PEP-3118 & NumPy
22 AddTypeMap(TypeDict, "s", __CHAR__ ) # PEP-3118
23 AddTypeMap(TypeDict, "1s", __CHAR__ ) # PEP-3118
39 AddTypeMap(TypeDict, "g" , __LONG_DOUBLE__ ) # PEP-3118 & NumPy
41 AddTypeMap(TypeDict, "Zf" , __COMPLEX__ ) # PEP-3118
42 AddTypeMap(TypeDict, "Zd" , __DOUBLE_COMPLEX__ ) # PEP-3118
46 AddTypeMap(TypeDict, "Zf" , __COMPLEX8__ ) # PEP-3118
47 AddTypeMap(TypeDict, "Zd" , __COMPLEX16__ ) # PEP-3118
[all …]
/dports/science/plumed/plumed2-2.7.2/test/namd/
H A Dpar_all27_prot_lipid.prm223 HB CT1 330.000 1.0800 ! ALLOW PEP
225 HB CT2 330.000 1.0800 ! ALLOW PEP
227 HB CT3 330.000 1.0800 ! ALLOW PEP
355 OS CD 150.000 1.3340 ! ALLOW POL PEP
357 OS CT3 340.000 1.4300 ! ALLOW POL PEP
764 HB CT1 C 50.000 109.5000 ! ALLOW PEP
770 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP
772 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP
774 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP
884 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP
[all …]
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/NAMD/test/ubq/
H A Dpar_all27_prot_lipid.inp223 HB CT1 330.000 1.0800 ! ALLOW PEP
225 HB CT2 330.000 1.0800 ! ALLOW PEP
227 HB CT3 330.000 1.0800 ! ALLOW PEP
355 OS CD 150.000 1.3340 ! ALLOW POL PEP
357 OS CT3 340.000 1.4300 ! ALLOW POL PEP
764 HB CT1 C 50.000 109.5000 ! ALLOW PEP
770 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP
772 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP
774 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP
884 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP
[all …]
/dports/math/vtk8/VTK-8.2.0/ThirdParty/mpi4py/vtkmpi4py/src/MPI/
H A Dtypemap.pxi15 AddTypeMap(TypeDict, "?" , __CXX_BOOL__ ) # PEP-3118 & NumPy
17 AddTypeMap(TypeDict, "?" , __C_BOOL__ ) # PEP-3118 & NumPy
19 AddTypeMap(TypeDict, "c" , __CHAR__ ) # PEP-3118 & NumPy
22 ## AddTypeMap(TypeDict, "u" , __????__ ) # PEP-3118
23 ## AddTypeMap(TypeDict, "w" , __????__ ) # PEP-3118
40 AddTypeMap(TypeDict, "g" , __LONG_DOUBLE__ ) # PEP-3118 & NumPy
42 AddTypeMap(TypeDict, "Zf" , __COMPLEX__ ) # PEP-3118
43 AddTypeMap(TypeDict, "Zd" , __DOUBLE_COMPLEX__ ) # PEP-3118
47 AddTypeMap(TypeDict, "Zf" , __COMPLEX8__ ) # PEP-3118
48 AddTypeMap(TypeDict, "Zd" , __COMPLEX16__ ) # PEP-3118
[all …]
/dports/biology/ncbi-toolkit/ncbi/data/
H A DContactPotential4 … PHE PRO SER THR TRP TYR VAL PEP
25 PEP 0.230563026 0.13291876 0.25607966 0.05201044 0.36486694 -0.150498745 -0.077391889 0.52039…
28 … PHE PRO SER THR TRP TYR VAL PEP
49 PEP 0.188818427 0.01354731 -0.01225009 0.03107457 0.194497590 -0.0054948567 -0.128051168 -0.051…
52 … PHE PRO SER THR TRP TYR VAL PEP
73 PEP 0.123833738 0.001150178 -0.08920746 -0.23762689 0.21849577 0.02950996 -0.18851709 -0.160148…
76 … PHE PRO SER THR TRP TYR VAL PEP
97 PEP -0.009818671 -0.0896968680 -0.163601758 -0.11448384 0.1536435387 -0.094030928 -0.20051217 -0.0…
100 … PHE PRO SER THR TRP TYR VAL PEP
121 PEP -0.008719303 -0.09990719 -0.075441645 -0.10838329 -0.0779771528 0.02594339 -0.109381742 -0.104…
[all …]
/dports/biology/ncbi-cxx-toolkit/ncbi_cxx--25_2_0/src/app/cn3d/data/
H A DContactPotential4 … PHE PRO SER THR TRP TYR VAL PEP
25 PEP 0.230563026 0.13291876 0.25607966 0.05201044 0.36486694 -0.150498745 -0.077391889 0.52039…
28 … PHE PRO SER THR TRP TYR VAL PEP
49 PEP 0.188818427 0.01354731 -0.01225009 0.03107457 0.194497590 -0.0054948567 -0.128051168 -0.051…
52 … PHE PRO SER THR TRP TYR VAL PEP
73 PEP 0.123833738 0.001150178 -0.08920746 -0.23762689 0.21849577 0.02950996 -0.18851709 -0.160148…
76 … PHE PRO SER THR TRP TYR VAL PEP
97 PEP -0.009818671 -0.0896968680 -0.163601758 -0.11448384 0.1536435387 -0.094030928 -0.20051217 -0.0…
100 … PHE PRO SER THR TRP TYR VAL PEP
121 PEP -0.008719303 -0.09990719 -0.075441645 -0.10838329 -0.0779771528 0.02594339 -0.109381742 -0.104…
[all …]
/dports/math/vtk6/VTK-6.2.0/ThirdParty/mpi4py/vtkmpi4py/src/MPI/
H A Dtypemap.pxi16 AddTypeMap(TypeDict, "?" , __C_BOOL__ ) # PEP-3118 & NumPy
18 AddTypeMap(TypeDict, "c" , __CHAR__ ) # PEP-3118 & NumPy
20 ## AddTypeMap(TypeDict, "u" , __????__ ) # PEP-3118
21 ## AddTypeMap(TypeDict, "w" , __????__ ) # PEP-3118
37 AddTypeMap(TypeDict, "g" , __LONG_DOUBLE__ ) # PEP-3118 & NumPy
39 AddTypeMap(TypeDict, "Zf" , __COMPLEX__ ) # PEP-3118
40 AddTypeMap(TypeDict, "Zd" , __DOUBLE_COMPLEX__ ) # PEP-3118
44 AddTypeMap(TypeDict, "Zf" , __COMPLEX8__ ) # PEP-3118
45 AddTypeMap(TypeDict, "Zd" , __COMPLEX16__ ) # PEP-3118
49 AddTypeMap(TypeDict, "Zf" , __C_FLOAT_COMPLEX__ ) # PEP-3118
[all …]
/dports/textproc/py-docutils/docutils-0.17.1/docs/peps/
H A Dpep-0256.txt1 PEP: 256
58 in PEP 257, "Docstring Conventions" [#PEP-257]_.
63 * Processing mechanisms. This PEP (PEP 256) outlines the high-level
65 (DPS). PEP 258, "Docutils Design Specification" [#PEP-258]_, is an
152 contexts; see PEP 258 [#PEP-258]_), and the order of definitions.
180 PEP 257 [#PEP-257]_ documents some of these issues.
209 implementation. PEP 258 [#PEP-258]_ documents these issues.
213 4. Input markup specifications: docstring syntax. PEP 287 [#PEP-287]_
244 .. [#PEP-287] PEP 287, reStructuredText Docstring Format, Goodger
247 .. [#PEP-257] PEP 257, Docstring Conventions, Goodger, Van Rossum
[all …]
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/CHARMM/examples/RAS-RAF/data/
H A Dpar_all27_prot_na.prm192 HB CT1 330.000 1.0800 ! ALLOW PEP
194 HB CT2 330.000 1.0800 ! ALLOW PEP
196 HB CT3 330.000 1.0800 ! ALLOW PEP
324 OS CD 150.000 1.3340 ! ALLOW POL PEP
326 OS CT3 340.000 1.4300 ! ALLOW POL PEP
861 HB CT1 C 50.000 109.5000 ! ALLOW PEP
867 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP
869 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP
871 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP
981 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP
[all …]
/dports/sysutils/py-pkginfo/pkginfo-1.8.2/docs/
H A Dmetadata.rst7 - Metadata version 1.0 is specified in `PEP 241`_.
8 - Metadata version 1.1 is specified in `PEP 314`_.
9 - Metadata version 1.2 is specified in `PEP 345`_ (still in draft).
27 .. _`PEP 241`: http://svn.python.org/projects/peps/trunk/pep-0241.txt
28 .. _`PEP 314`: http://svn.python.org/projects/peps/trunk/pep-0314.txt
29 .. _`PEP 345`: http://svn.python.org/projects/peps/trunk/pep-0345.txt
/dports/www/firefox-esr/firefox-91.8.0/testing/web-platform/tests/tools/third_party/packaging/docs/
H A Dmarkers.rst8 `PEP 508`_ defines the scheme which has been implemented by this module.
57 together. Each marker will be parsed according to PEP 508.
69 :raises: UndefinedComparison: If the marker uses a PEP 440 comparison on
70 strings which are not valid PEP 440 versions.
78 does not conform to PEP 508.
83 Raised when attempting to evaluate a :class:`Marker` with a PEP 440
84 comparison operator against values that are not valid PEP 440 versions.
93 .. _`PEP 508`: https://www.python.org/dev/peps/pep-0508/
/dports/www/firefox/firefox-99.0/testing/web-platform/tests/tools/third_party/packaging/docs/
H A Dmarkers.rst8 `PEP 508`_ defines the scheme which has been implemented by this module.
57 together. Each marker will be parsed according to PEP 508.
69 :raises: UndefinedComparison: If the marker uses a PEP 440 comparison on
70 strings which are not valid PEP 440 versions.
78 does not conform to PEP 508.
83 Raised when attempting to evaluate a :class:`Marker` with a PEP 440
84 comparison operator against values that are not valid PEP 440 versions.
93 .. _`PEP 508`: https://www.python.org/dev/peps/pep-0508/

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