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Searched refs:JPC (Results 1 – 25 of 220) sorted by relevance

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/dports/science/nwchem-data/nwchem-7.0.2-release/src/data/amber_x/
H A Dglycam.par36 AC -CT -CT 1.95128 3.34720E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995)
37 AC -CT -HC 1.91114 2.92880E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995)
38 AC -CT -OH 1.91114 4.18400E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995)
39 AC -CT -OG 1.91114 4.18400E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995)
40 AC -CT -OS 1.91114 4.18400E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995)
41 AC -OG -CT 1.98618 5.02080E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995)
42 AC -OH -HO 1.89368 4.60240E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995)
43 AC -OS -CT 1.98095 5.02080E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995)
44 EC -CT -CT 1.90939 3.34720E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995)
45 EC -CT -HC 1.91114 2.92880E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995)
[all …]
H A Damber.par7 …0E+00 0.00000E+00 TPS000106 Berendsen et al., JPC 91, 6269-6271 (1987)
9 …4E-01 1.77661E-01 TPS000106 Berendsen et al., JPC 91, 6269-6271 (1987)
12 OWS -HWS 0.10000 0.46275E+06 tps000929 Berendsen et al., JPC 91, 6269-6271 (1987)
13 HWS -HWS 0.16667 0.46275E+06 tps000929 Berendsen et al., JPC 91, 6269-6271 (1987)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/data/amber_x/
H A Dglycam.par36 AC -CT -CT 1.95128 3.34720E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995)
37 AC -CT -HC 1.91114 2.92880E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995)
38 AC -CT -OH 1.91114 4.18400E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995)
39 AC -CT -OG 1.91114 4.18400E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995)
40 AC -CT -OS 1.91114 4.18400E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995)
41 AC -OG -CT 1.98618 5.02080E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995)
42 AC -OH -HO 1.89368 4.60240E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995)
43 AC -OS -CT 1.98095 5.02080E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995)
44 EC -CT -CT 1.90939 3.34720E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995)
45 EC -CT -HC 1.91114 2.92880E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995)
[all …]
H A Damber.par7 …0E+00 0.00000E+00 TPS000106 Berendsen et al., JPC 91, 6269-6271 (1987)
9 …4E-01 1.77661E-01 TPS000106 Berendsen et al., JPC 91, 6269-6271 (1987)
12 OWS -HWS 0.10000 0.46275E+06 tps000929 Berendsen et al., JPC 91, 6269-6271 (1987)
13 HWS -HWS 0.16667 0.46275E+06 tps000929 Berendsen et al., JPC 91, 6269-6271 (1987)
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/fep/CH4hyd/mols/
H A Doplsaa.ff5 # alkanes OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
11 # alcohols OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
32 # alkanes OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
35 # alcohols OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
46 # alkanes OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
50 # alcohols OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/fep/CC-CO/mols/
H A DCC-CO.ff22 # alkanes OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
25 # alcohols OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
31 # alkanes OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
35 # alcohols OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/fep/CH4-CF4/mols/
H A DCH4-CF4.ff5 # alkanes JACS 118(1996)11225, JPC 100(1996)18010
16 # alkanes OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
23 # alkanes JACS 118(1996)11225, JPC 100(1996)18010
/dports/graphics/netpbm/netpbm-10.91.01/man/
H A Dpamtojpeg2k.158 (JPC) file on Standard Output.
61 and JPEG-2000 code stream (JPC). JP2 represents a visual image quite
63 \fBpamtojpeg2k\fP can't produce a JP2, but the JPC image that
69 can contain extra information about an image that JPC cannot.
74 the JPC output as in the PAM input.
76 A JPC image has a "precision," which is the number of bits used for
81 independent concept of maxval; the maxval of a JPC sample is the
86 99. This means JPC precision is 7 bits and the JPC maxval is 127. A
90 \fBpamtojpeg2k\fP generates the JPC output with the
125 Jasper library JPC encoder subroutine takes. See
[all …]
H A Djpeg2ktopam.132 \fBjpeg2ktopam\fP converts the named JPEG-2000 file (JP2 or JPC),
37 JPEG-2000 code stream (JPC). JP2 represents a visual image quite
38 specifically, whereas JPC is a more or less arbitrary array of codes. A JP2
39 image contains a JPC stream and metadata describing how that stream represents
61 the JPC component numbers.
150 a JP2 file -- only JPC.
/dports/science/gromacs/gromacs-2021.4/share/top/oplsaa.ff/
H A Datomtypes.atp95 opls_078 15.99940 ; O ALCOHOLS JPC,90,1276 (1986)
96 opls_079 1.00800 ; H(O) ALCOHOLS JPC,90,1276 (1986)
97 opls_080 15.03500 ; CH3 IN METHANOL JPC,90,1276 (1986)
214 opls_201 32.06000 ; S IN H2S JPC,90,6379 (1986)
218 opls_205 1.00800 ; H IN H2S JPC,90,6379 (1986)
302 opls_286 14.00670 ; N (NH4+) JPC,90,2174 (1986)
303 opls_287 14.00670 ; N (RNH3+) JPC,90,2174 (1986)
304 opls_288 14.00670 ; N (R4N+) JPC,90,2174 (1986)
305 opls_289 1.00800 ; H (NH4+) JPC,90,2174 (1986)
306 opls_290 1.00800 ; H (RNH3+) JPC,90,2174 (1986)
[all …]
/dports/www/mod_php81/php-8.1.1/ext/standard/tests/image/
H A Dgetimagesize_basic.phpt24 //JPC file
25 "JPC image file" => "test1pix.jpc",
156 -- JPC image file (test1pix.jpc) --
/dports/lang/php80/php-8.0.15/ext/standard/tests/image/
H A Dgetimagesize_basic.phpt24 //JPC file
25 "JPC image file" => "test1pix.jpc",
156 -- JPC image file (test1pix.jpc) --
/dports/lang/php81/php-8.1.1/ext/standard/tests/image/
H A Dgetimagesize_basic.phpt24 //JPC file
25 "JPC image file" => "test1pix.jpc",
156 -- JPC image file (test1pix.jpc) --
/dports/www/mod_php80/php-8.0.15/ext/standard/tests/image/
H A Dgetimagesize_basic.phpt24 //JPC file
25 "JPC image file" => "test1pix.jpc",
156 -- JPC image file (test1pix.jpc) --
/dports/lang/php74/php-7.4.27/ext/standard/tests/image/
H A Dgetimagesize_basic.phpt29 //JPC file
30 "JPC image file" => "test1pix.jpc",
162 -- JPC image file (test1pix.jpc) --
/dports/lang/php73/php-7.3.33/ext/standard/tests/image/
H A Dgetimagesize_basic.phpt29 //JPC file
30 "JPC image file" => "test1pix.jpc",
162 -- JPC image file (test1pix.jpc) --
/dports/www/mod_php73/php-7.3.33/ext/standard/tests/image/
H A Dgetimagesize_basic.phpt29 //JPC file
30 "JPC image file" => "test1pix.jpc",
162 -- JPC image file (test1pix.jpc) --
/dports/www/mod_php74/php-7.4.27/ext/standard/tests/image/
H A Dgetimagesize_basic.phpt29 //JPC file
30 "JPC image file" => "test1pix.jpc",
162 -- JPC image file (test1pix.jpc) --
/dports/science/openbabel/openbabel-3.1.1/test/pdb_ligands_sdf/
H A D4jpc_1m6.sdf3 Coordinates from PDB:4JPC:A:502 Model:1 without hydrogens
124 4JPC
/dports/math/py-pynleq2/pysces-0.9.8/pysces/pitcon/
H A Ddpcon61.f1147 INTEGER JPC
1448 TMAX2=ABS(RWORK(LTC+JPC))
1449 IF(JPC.EQ.0)JPC=IPC
1450 IF(IWORK(3).EQ.1)JPC=IPC
1500 IPC=JPC
1501 JPC=ITMP
1507 WRITE(LOUNIT,370)JPC
1518 IWORK(12)=JPC
1785 JPC=IWORK(12)
1814 IF(IWORK(3).NE.1.AND.IHOLD.NE.JPC.AND.JPC.NE.0)THEN
[all …]
/dports/biology/py-PySCeS/pysces-1.0.0/pysces/pitcon/
H A Ddpcon61.f1147 INTEGER JPC
1448 TMAX2=ABS(RWORK(LTC+JPC))
1449 IF(JPC.EQ.0)JPC=IPC
1450 IF(IWORK(3).EQ.1)JPC=IPC
1500 IPC=JPC
1501 JPC=ITMP
1507 WRITE(LOUNIT,370)JPC
1518 IWORK(12)=JPC
1785 JPC=IWORK(12)
1814 IF(IWORK(3).NE.1.AND.IHOLD.NE.JPC.AND.JPC.NE.0)THEN
[all …]
/dports/science/py-MDAnalysisTests/MDAnalysisTests-0.19.2/MDAnalysisTests/data/coordinates/
H A Dnew_hexane.arc1 6 Hexane (267 OPLS-UA in 38.8 Ang Box; JPC, 100, 14511 '96)
/dports/science/py-pymol/pymol-open-source-2.4.0/data/chempy/tinker/
H A Dparm94.dat159 O2-C -O2 80.0 126.00 AA GLU (SCH JPC 79,2379)
233 CT-CT-S 50.0 114.70 AA cyx (SCHERAGA JPC 79,1428)
238 CA-CT-CT 63.0 114.00 AA phe tyr (SCH JPC 79,2379)
328 CT-S -S 68.0 103.70 AA cyx (SCHERAGA JPC 79,1428)
480 Li 1.1370 0.0183 Li+ Aqvist JPC 1990,94,8021. (adapted)
481 IP 1.8680 0.00277 Na+ Aqvist JPC 1990,94,8021. (adapted)
482 K 2.6580 0.000328 K+ Aqvist JPC 1990,94,8021. (adapted)
483 Rb 2.9560 0.00017 Rb+ Aqvist JPC 1990,94,8021. (adapted)
484 Cs 3.3950 0.0000806 Cs+ Aqvist JPC 1990,94,8021. (adapted)
/dports/science/gabedit/GabeditSrc251_300720/utils/MolecularMechanics/
H A Damber.prm69 S 32.06 2.900 S in disulfide linkage,pol:JPC,102,2399,98
216 O2-C -O2 80.0 126.00 AA GLU (SCH JPC 79,2379)
330 CT-CT-S 50.0 114.70 AA cyx (SCHERAGA JPC 79,1428)
332 CT-CT-CA 63.0 114.00 AA phe tyr (SCH JPC 79,2379)
442 CT-S -S 68.0 103.70 AA cyx (SCHERAGA JPC 79,1428)
690 Li 1.1370 0.0183 Li+ Aqvist JPC 1990,94,8021. (adapted)
691 IP 1.8680 0.00277 Na+ Aqvist JPC 1990,94,8021. (adapted)
692 Na 1.8680 0.00277 Na+ Aqvist JPC 1990,94,8021. (adapted)
693 K 2.6580 0.000328 K+ Aqvist JPC 1990,94,8021. (adapted)
694 Rb 2.9560 0.00017 Rb+ Aqvist JPC 1990,94,8021. (adapted)
[all …]
/dports/graphics/jasper/jasper-version-2.0.33/
H A DNEWS4 * Fix a JP2/JPC decoder bug.
21 * Fix potential null pointer dereference in the JP2/JPC decoder. (#269)
30 * Check for dimensions of zero in the JPC and JPEG decoders.

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