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Searched refs:MOLECULE (Results 1 – 25 of 889) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/regtest-3/
H A Dnh3_dist.inp76 MOLECULE 1
81 MOLECULE 1
86 MOLECULE 1
91 MOLECULE 1
96 MOLECULE 1
101 MOLECULE 1
111 REGION MOLECULE
H A Dnh3_dist_npt.inp77 MOLECULE 1
82 MOLECULE 1
87 MOLECULE 1
92 MOLECULE 1
97 MOLECULE 1
102 MOLECULE 1
112 REGION MOLECULE
/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/regtest-3/
H A Dnh3_dist.inp76 MOLECULE 1
81 MOLECULE 1
86 MOLECULE 1
91 MOLECULE 1
96 MOLECULE 1
101 MOLECULE 1
111 REGION MOLECULE
H A Dnh3_dist_npt.inp77 MOLECULE 1
82 MOLECULE 1
87 MOLECULE 1
92 MOLECULE 1
97 MOLECULE 1
102 MOLECULE 1
112 REGION MOLECULE
/dports/science/cdk/cdk-cdk-2.3/base/testdata/src/test/resources/data/mol2/
H A Dactives.mol21 @<TRIPOS>MOLECULE
62 @<TRIPOS>MOLECULE
115 @<TRIPOS>MOLECULE
170 @<TRIPOS>MOLECULE
225 @<TRIPOS>MOLECULE
267 @<TRIPOS>MOLECULE
321 @<TRIPOS>MOLECULE
370 @<TRIPOS>MOLECULE
417 @<TRIPOS>MOLECULE
474 @<TRIPOS>MOLECULE
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/regtest-1-2/
H A Dmulti_frag.inp26 &MOLECULE
30 &MOLECULE
34 &MOLECULE
38 &MOLECULE
42 &MOLECULE
H A Dwater_3_dist.inp57 MOLECULE 1
62 MOLECULE 1
67 MOLECULE 1
/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/regtest-1-2/
H A Dmulti_frag.inp26 &MOLECULE
30 &MOLECULE
34 &MOLECULE
38 &MOLECULE
42 &MOLECULE
H A Dwater_3_dist.inp57 MOLECULE 1
62 MOLECULE 1
67 MOLECULE 1
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/dft/test/
H A Dlinear-high.sh9 cat > MOLECULE.INP <<EOF
23 cat > MOLECULE.INP <<EOF
38 cat > MOLECULE.INP <<EOF
52 cat > MOLECULE.INP <<EOF
67 cat > MOLECULE.INP <<EOF
81 cat > MOLECULE.INP <<EOF
95 cat > MOLECULE.INP <<EOF
H A Dquad-dynamic-hs.sh23 cat > MOLECULE.INP <<EOF
37 cat > MOLECULE.INP <<EOF
51 cat > MOLECULE.INP <<EOF
65 cat > MOLECULE.INP <<EOF
81 cat > MOLECULE.INP <<EOF
95 cat > MOLECULE.INP <<EOF
110 cat > MOLECULE.INP <<EOF
H A Dlinear-test.sh9 cat > MOLECULE.INP <<EOF
23 cat > MOLECULE.INP <<EOF
37 cat > MOLECULE.INP <<EOF
52 cat > MOLECULE.INP <<EOF
66 cat > MOLECULE.INP <<EOF
81 cat > MOLECULE.INP <<EOF
95 cat > MOLECULE.INP <<EOF
H A Dquad-dynamic.sh23 cat > MOLECULE.INP <<EOF
37 cat > MOLECULE.INP <<EOF
51 cat > MOLECULE.INP <<EOF
65 cat > MOLECULE.INP <<EOF
79 cat > MOLECULE.INP <<EOF
94 cat > MOLECULE.INP <<EOF
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/externals/pb_s_am/pbam/pbam_test_files/energyforce_test/
H A Dexpected_output.0M.5Angst_sep.2ptcharges10 MOLECULE #1 radius: 1
15 MOLECULE #2 radius: 1
25 MOLECULE #1 radius: 1
30 MOLECULE #2 radius: 1
/dports/science/jmol/jmol-14.32.7/src/org/jmol/minimize/forcefield/mmff/validate/
H A DMMFF94_dative.mol21 @<TRIPOS>MOLECULE
31 @<TRIPOS>MOLECULE
71 @<TRIPOS>MOLECULE
133 @<TRIPOS>MOLECULE
195 @<TRIPOS>MOLECULE
217 @<TRIPOS>MOLECULE
277 @<TRIPOS>MOLECULE
336 @<TRIPOS>MOLECULE
467 @<TRIPOS>MOLECULE
535 @<TRIPOS>MOLECULE
[all …]
H A DMMFF94_hypervalent.mol21 @<TRIPOS>MOLECULE
31 @<TRIPOS>MOLECULE
71 @<TRIPOS>MOLECULE
133 @<TRIPOS>MOLECULE
195 @<TRIPOS>MOLECULE
217 @<TRIPOS>MOLECULE
277 @<TRIPOS>MOLECULE
336 @<TRIPOS>MOLECULE
467 @<TRIPOS>MOLECULE
535 @<TRIPOS>MOLECULE
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/regtest-4/
H A Dethene-restraint2.inp69 MOLECULE 1
77 MOLECULE 1
85 MOLECULE 1
93 MOLECULE 1
H A Dethene-restraint.inp69 MOLECULE 1
77 MOLECULE 1
85 MOLECULE 1
93 MOLECULE 1
H A Dethene-ck-restraint.inp69 MOLECULE 1
77 MOLECULE 1
85 MOLECULE 1
93 MOLECULE 1
/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/regtest-4/
H A Dethene-restraint.inp69 MOLECULE 1
77 MOLECULE 1
85 MOLECULE 1
93 MOLECULE 1
H A Dethene-restraint2.inp69 MOLECULE 1
77 MOLECULE 1
85 MOLECULE 1
93 MOLECULE 1
H A Dethene-ck-restraint.inp69 MOLECULE 1
77 MOLECULE 1
85 MOLECULE 1
93 MOLECULE 1
/dports/science/py-pymol/pymol-open-source-2.4.0/test/dat/
H A Dembed04.p1m2 @<TRIPOS>MOLECULE
32 @<TRIPOS>MOLECULE
72 @<TRIPOS>MOLECULE
134 @<TRIPOS>MOLECULE
196 @<TRIPOS>MOLECULE
218 @<TRIPOS>MOLECULE
278 @<TRIPOS>MOLECULE
337 @<TRIPOS>MOLECULE
468 @<TRIPOS>MOLECULE
536 @<TRIPOS>MOLECULE
[all …]
H A Dsmall03.mol21 @<TRIPOS>MOLECULE
31 @<TRIPOS>MOLECULE
71 @<TRIPOS>MOLECULE
133 @<TRIPOS>MOLECULE
195 @<TRIPOS>MOLECULE
217 @<TRIPOS>MOLECULE
277 @<TRIPOS>MOLECULE
336 @<TRIPOS>MOLECULE
467 @<TRIPOS>MOLECULE
535 @<TRIPOS>MOLECULE
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/regtest-pol/
H A DH2OandI-dangchang.inp24 MOLECULE 1
30 MOLECULE 1
216 &MOLECULE
220 &END MOLECULE
221 &MOLECULE
225 &END MOLECULE

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