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Searched refs:methanethiol (Results 1 – 25 of 50) sorted by relevance

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/dports/science/openbabel/openbabel-3.1.1/test/pdb_ligands_sdf/
H A D1cel_ibz.sdf76 (2-iodophenyl)methanethiol
H A D3iof_ifs.sdf112 [2-di(propan-2-yloxy)phosphorylphenyl]methanethiol
/dports/science/cdk/cdk-cdk-2.3/tool/forcefield/src/test/java/org/openscience/cdk/forcefield/mmff/
H A DMmffTest.java154 @Test public void methanethiol() throws Exception { in methanethiol() method in MmffTest
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/CHARMM/examples/data/
H A Dpar_all22_prot.inp314 ! methanethiol pure solvent, adm jr., 6/22/92
718 ! methanethiol pure solvent, adm jr., 6/22/92
720 ! methanethiol pure solvent, adm jr., 6/22/92
1523 ! methanethiol pure solvent, adm jr., 6/22/92
1525 ! methanethiol pure solvent, adm jr., 6/22/92
1527 ! methanethiol pure solvent, adm jr., 6/22/92
1535 ! methanethiol pure solvent, adm jr., 6/22/92
1537 ! methanethiol pure solvent, adm jr., 6/22/92
2111 ! methanethiol pure solvent, adm jr., 6/22/92
2180 ! adm jr., 3/3/92, methanethiol/ethylmethylsulfide pure solvent
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/sample_pot/
H A Dpar_all22_prot.inp314 ! methanethiol pure solvent, adm jr., 6/22/92
718 ! methanethiol pure solvent, adm jr., 6/22/92
720 ! methanethiol pure solvent, adm jr., 6/22/92
1523 ! methanethiol pure solvent, adm jr., 6/22/92
1525 ! methanethiol pure solvent, adm jr., 6/22/92
1527 ! methanethiol pure solvent, adm jr., 6/22/92
1535 ! methanethiol pure solvent, adm jr., 6/22/92
1537 ! methanethiol pure solvent, adm jr., 6/22/92
2109 ! methanethiol pure solvent, adm jr., 6/22/92
2178 ! adm jr., 3/3/92, methanethiol/ethylmethylsulfide pure solvent
H A Dcharmm.pot366 ! methanethiol pure solvent, adm jr., 6/22/92
814 ! methanethiol pure solvent, adm jr., 6/22/92
816 ! methanethiol pure solvent, adm jr., 6/22/92
1721 ! methanethiol pure solvent, adm jr., 6/22/92
1723 ! methanethiol pure solvent, adm jr., 6/22/92
1725 ! methanethiol pure solvent, adm jr., 6/22/92
1733 ! methanethiol pure solvent, adm jr., 6/22/92
1735 ! methanethiol pure solvent, adm jr., 6/22/92
2404 ! methanethiol pure solvent, adm jr., 6/22/92
2473 ! adm jr., 3/3/92, methanethiol/ethylmethylsulfide pure solvent
H A Dpar_all27_prot_lipid.inp366 ! methanethiol pure solvent, adm jr., 6/22/92
814 ! methanethiol pure solvent, adm jr., 6/22/92
816 ! methanethiol pure solvent, adm jr., 6/22/92
1721 ! methanethiol pure solvent, adm jr., 6/22/92
1723 ! methanethiol pure solvent, adm jr., 6/22/92
1725 ! methanethiol pure solvent, adm jr., 6/22/92
1733 ! methanethiol pure solvent, adm jr., 6/22/92
1735 ! methanethiol pure solvent, adm jr., 6/22/92
2404 ! methanethiol pure solvent, adm jr., 6/22/92
2473 ! adm jr., 3/3/92, methanethiol/ethylmethylsulfide pure solvent
H A Dethene_fake.pot366 ! methanethiol pure solvent, adm jr., 6/22/92
814 ! methanethiol pure solvent, adm jr., 6/22/92
816 ! methanethiol pure solvent, adm jr., 6/22/92
1721 ! methanethiol pure solvent, adm jr., 6/22/92
1723 ! methanethiol pure solvent, adm jr., 6/22/92
1725 ! methanethiol pure solvent, adm jr., 6/22/92
1733 ! methanethiol pure solvent, adm jr., 6/22/92
1735 ! methanethiol pure solvent, adm jr., 6/22/92
2404 ! methanethiol pure solvent, adm jr., 6/22/92
2473 ! adm jr., 3/3/92, methanethiol/ethylmethylsulfide pure solvent
/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/sample_pot/
H A Dpar_all22_prot.inp314 ! methanethiol pure solvent, adm jr., 6/22/92
718 ! methanethiol pure solvent, adm jr., 6/22/92
720 ! methanethiol pure solvent, adm jr., 6/22/92
1523 ! methanethiol pure solvent, adm jr., 6/22/92
1525 ! methanethiol pure solvent, adm jr., 6/22/92
1527 ! methanethiol pure solvent, adm jr., 6/22/92
1535 ! methanethiol pure solvent, adm jr., 6/22/92
1537 ! methanethiol pure solvent, adm jr., 6/22/92
2109 ! methanethiol pure solvent, adm jr., 6/22/92
2178 ! adm jr., 3/3/92, methanethiol/ethylmethylsulfide pure solvent
H A Dethene_fake.pot366 ! methanethiol pure solvent, adm jr., 6/22/92
814 ! methanethiol pure solvent, adm jr., 6/22/92
816 ! methanethiol pure solvent, adm jr., 6/22/92
1721 ! methanethiol pure solvent, adm jr., 6/22/92
1723 ! methanethiol pure solvent, adm jr., 6/22/92
1725 ! methanethiol pure solvent, adm jr., 6/22/92
1733 ! methanethiol pure solvent, adm jr., 6/22/92
1735 ! methanethiol pure solvent, adm jr., 6/22/92
2404 ! methanethiol pure solvent, adm jr., 6/22/92
2473 ! adm jr., 3/3/92, methanethiol/ethylmethylsulfide pure solvent
H A Dpar_all27_prot_lipid.inp366 ! methanethiol pure solvent, adm jr., 6/22/92
814 ! methanethiol pure solvent, adm jr., 6/22/92
816 ! methanethiol pure solvent, adm jr., 6/22/92
1721 ! methanethiol pure solvent, adm jr., 6/22/92
1723 ! methanethiol pure solvent, adm jr., 6/22/92
1725 ! methanethiol pure solvent, adm jr., 6/22/92
1733 ! methanethiol pure solvent, adm jr., 6/22/92
1735 ! methanethiol pure solvent, adm jr., 6/22/92
2404 ! methanethiol pure solvent, adm jr., 6/22/92
2473 ! adm jr., 3/3/92, methanethiol/ethylmethylsulfide pure solvent
H A Dcharmm.pot366 ! methanethiol pure solvent, adm jr., 6/22/92
814 ! methanethiol pure solvent, adm jr., 6/22/92
816 ! methanethiol pure solvent, adm jr., 6/22/92
1721 ! methanethiol pure solvent, adm jr., 6/22/92
1723 ! methanethiol pure solvent, adm jr., 6/22/92
1725 ! methanethiol pure solvent, adm jr., 6/22/92
1733 ! methanethiol pure solvent, adm jr., 6/22/92
1735 ! methanethiol pure solvent, adm jr., 6/22/92
2404 ! methanethiol pure solvent, adm jr., 6/22/92
2473 ! adm jr., 3/3/92, methanethiol/ethylmethylsulfide pure solvent
/dports/biology/protomol/protomol/examples/bpti_water_1101/
H A Dbpti.par314 ! methanethiol pure solvent, adm jr., 6/22/92
718 ! methanethiol pure solvent, adm jr., 6/22/92
720 ! methanethiol pure solvent, adm jr., 6/22/92
1523 ! methanethiol pure solvent, adm jr., 6/22/92
1525 ! methanethiol pure solvent, adm jr., 6/22/92
1527 ! methanethiol pure solvent, adm jr., 6/22/92
1535 ! methanethiol pure solvent, adm jr., 6/22/92
1537 ! methanethiol pure solvent, adm jr., 6/22/92
2109 ! methanethiol pure solvent, adm jr., 6/22/92
2178 ! adm jr., 3/3/92, methanethiol/ethylmethylsulfide pure solvent
/dports/science/gromacs/gromacs-2021.4/share/top/amber94.ff/
H A Dffbonded.itp76 CT SH 1 0.18100 198321.6 ; ged from 222.0 based on methanethiol nmodes
298 CT SH HS 1 96.000 359.824 ; changed from 44.0 based on methanethiol nmodes
/dports/science/gromacs/gromacs-2021.4/share/top/amber96.ff/
H A Dffbonded.itp76 CT SH 1 0.18100 198321.6 ; ged from 222.0 based on methanethiol nmodes
298 CT SH HS 1 96.000 359.824 ; changed from 44.0 based on methanethiol nmodes
/dports/science/gromacs/gromacs-2021.4/share/top/amberGS.ff/
H A Dffbonded.itp76 CT SH 1 0.18100 198321.6 ; ged from 222.0 based on methanethiol nmodes
298 CT SH HS 1 96.000 359.824 ; changed from 44.0 based on methanethiol nmodes
/dports/biology/protomol/protomol/examples/bpti_water_14281/
H A Dbpti.par265 ! methanethiol pure solvent, adm jr., 6/22/92
625 ! methanethiol pure solvent, adm jr., 6/22/92
627 ! methanethiol pure solvent, adm jr., 6/22/92
1334 ! ! methanethiol pure solvent, adm jr., 6/22/92
1336 ! ! methanethiol pure solvent, adm jr., 6/22/92
1341 ! methanethiol pure solvent, adm jr., 6/22/92
1343 ! methanethiol pure solvent, adm jr., 6/22/92
1345 ! methanethiol pure solvent, adm jr., 6/22/92
1347 ! methanethiol pure solvent, adm jr., 6/22/92
1903 ! methanethiol pure solvent, adm jr., 6/22/92
[all …]
/dports/science/plumed/plumed2-2.7.2/test/namd/
H A Dpar_all27_prot_lipid.prm366 ! methanethiol pure solvent, adm jr., 6/22/92
829 ! methanethiol pure solvent, adm jr., 6/22/92
831 ! methanethiol pure solvent, adm jr., 6/22/92
1253 !from methanethiol, HS S CT3 HA
1761 ! methanethiol pure solvent, adm jr., 6/22/92
1763 ! methanethiol pure solvent, adm jr., 6/22/92
1765 ! methanethiol pure solvent, adm jr., 6/22/92
1773 ! methanethiol pure solvent, adm jr., 6/22/92
1775 ! methanethiol pure solvent, adm jr., 6/22/92
3519 ! methanethiol pure solvent, adm jr., 6/22/92
[all …]
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/NAMD/test/ubq/
H A Dpar_all27_prot_lipid.inp366 ! methanethiol pure solvent, adm jr., 6/22/92
829 ! methanethiol pure solvent, adm jr., 6/22/92
831 ! methanethiol pure solvent, adm jr., 6/22/92
1253 !from methanethiol, HS S CT3 HA
1761 ! methanethiol pure solvent, adm jr., 6/22/92
1763 ! methanethiol pure solvent, adm jr., 6/22/92
1765 ! methanethiol pure solvent, adm jr., 6/22/92
1773 ! methanethiol pure solvent, adm jr., 6/22/92
1775 ! methanethiol pure solvent, adm jr., 6/22/92
3519 ! methanethiol pure solvent, adm jr., 6/22/92
[all …]
/dports/science/py-pymol/pymol-open-source-2.4.0/data/chempy/tinker/
H A Dparm94.dat131 CT-SH 237.0 1.810 changed from 222.0 based on methanethiol nmodes
329 CT-SH-HS 43.0 96.00 changed from 44.0 based on methanethiol nmodes
H A Dparm96.dat131 CT-SH 237.0 1.810 changed from 222.0 based on methanethiol nmodes
329 CT-SH-HS 43.0 96.00 changed from 44.0 based on methanethiol nmodes
/dports/science/gromacs/gromacs-2021.4/share/top/amber99.ff/
H A Dffbonded.itp89 CT SH 1 0.18100 198321.6 ; ged from 222.0 based on methanethiol nmodes
349 CT SH HS 1 96.000 359.824 ; changed from 44.0 based on methanethiol nmodes
/dports/science/gromacs/gromacs-2021.4/share/top/amber99sb.ff/
H A Dffbonded.itp89 CT SH 1 0.18100 198321.6 ; ged from 222.0 based on methanethiol nmodes
349 CT SH HS 1 96.000 359.824 ; changed from 44.0 based on methanethiol nmodes
/dports/science/mdynamix/md528/makemol/
H A Damber94.ff170 CT SH 1.8100 992.3 ! changed from 222.0 based on methanethiol nmode
369 CT SH HS 96.00 180.0 ! changed from 44.0 based on methanethiol nm
/dports/science/gromacs/gromacs-2021.4/share/top/amber99sb-ildn.ff/
H A Dffbonded.itp89 CT SH 1 0.18100 198321.6 ; ged from 222.0 based on methanethiol nmodes
349 CT SH HS 1 96.000 359.824 ; changed from 44.0 based on methanethiol nmodes

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