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"obminimize" - Optimize Geometry/Energy of Molecule
What Is "obminimize" command? How to use it to optimize the geometry and minimize the energy for a given molecule? "obminimize" command is a command line tool provided in the Open Babel package that allows you to optimize the geometry and minimize the energy for a given molecule. Here is the user ma...
2022-08-27, 1699👍, 2💬

💬 2022-08-20 FYIcenter.com: @Nathjanan, Yes. Your command is correct.

💬 2022-08-17 Nathjanan: Hello, How can I optimize small molecues? obminimize -ff MMFF94 -n 1000 *.mol2 Is this command correct? Thanks

Chemical Element #68: Erbium (Er)
Atomic Number: 68, Element Symbol: Er, Element Name: Erbium, Atomic Mass: 167.26 u.
2022-08-27, 126👍, 0💬

Chemical Element #69: Thulium (Tm)
Atomic Number: 69, Element Symbol: Tm, Element Name: Thulium, Atomic Mass: 168.93422 u.
2022-08-27, 123👍, 0💬

Chemical Element #70: Ytterbium (Yb)
Atomic Number: 70, Element Symbol: Yb, Element Name: Ytterbium, Atomic Mass: 173.0 u.
2022-08-27, 122👍, 0💬

Molecule FYI-1001456
Molecule Summary: ID: FYI-1001456 SMILES: C(F)(F)C(F)=C Received at FYIcenter.com on: 2022-07-30
2022-08-27, 126👍, 0💬

Molecule FYI-1001465
Molecule Summary: ID: FYI-1001465 SMILES: ClC(Cl)Cl Received at FYIcenter.com on: 2022-08-01
2022-08-27, 122👍, 0💬

Molecule FYI-1001464
Molecule Summary: ID: FYI-1001464 SMILES: CN1C(=O)CN=C(c2ccccc2)c2cc(Cl) ccc21Received at FYIcenter.com on: 2022-07-31
2022-08-27, 122👍, 0💬

Molecule FYI-1001457
Molecule Summary: ID: FYI-1001457 SMILES: C(F)=C Received at FYIcenter.com on: 2022-07-30
2022-08-27, 122👍, 0💬

Molecule FYI-1001463
Molecule Summary: ID: FYI-1001463 SMILES: C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(O CCOC)cc23)c1Received at FYIcenter.com on: 2022-07-31
2022-08-27, 121👍, 0💬

Molecule FYI-1001460
Molecule Summary: ID: FYI-1001460 SMILES: CN(C1=C2C=CC=C1)C=C2C3=CC4=CC= C(N(C)C)C=C4N=C3NReceived at FYIcenter.com on: 2022-07-30
2022-08-27, 121👍, 0💬

Molecule FYI-1001458
Molecule Summary: ID: FYI-1001458 SMILES: C(F)(F)C(F)(F)C(F)(F)C(F)(F)C( F)(F)C(F)(F)C(F)(F)C(F)(F)C(F) (F)C(F)(F)C(F)(F)C(F)(F)C(F)(F )S(=O)(=O)OReceived at FYIcenter.com on: 2022-07-30
2022-08-27, 121👍, 0💬

Molecule FYI-1001454
Molecule Summary: ID: FYI-1001454 SMILES: O=C(COc1ccc(O)c(O)c1)Oc3ccc2cc c(=O)oc2c3Received at FYIcenter.com on: 2022-07-29
2022-08-27, 121👍, 0💬

Molecule FYI-1001471
Molecule Summary: ID: FYI-1001471 SMILES: Cc1onc(c1C(=O)N[C@H](C=O)[C@@H ]1N[C@@H](C(O)=O)C(C)(C)S1)-c1 c(Cl)cccc1ClReceived at FYIcenter.com on: 2022-08-05
2022-08-27, 120👍, 0💬

Molecule FYI-1001467
Molecule Summary: ID: FYI-1001467 SMILES: OCC(F)(F)OC(F)(F)C(F)(F)OC(F)( F)COReceived at FYIcenter.com on: 2022-08-02
2022-08-27, 120👍, 0💬

Molecule FYI-1001470
Molecule Summary: ID: FYI-1001470 SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C Received at FYIcenter.com on: 2022-08-04
2022-08-27, 119👍, 0💬

Molecule FYI-1001466
Molecule Summary: ID: FYI-1001466 SMILES: C12(Cl)C3(Cl)C(=O)C4(Cl)C1(Cl) C5(Cl)C(Cl)(Cl)C2(Cl)C3(Cl)C45 ClReceived at FYIcenter.com on: 2022-08-01
2022-08-27, 119👍, 0💬

Molecule FYI-1001462
Molecule Summary: ID: FYI-1001462 SMILES: COC1=CC(O)=C(\\\\C=N\\\\NC2=NC 3=C(NC=NC3=O)N2[C@@H]2O[C@H](C O)[C@@H](O)[C@H]2O)C=C1Received at FYIcenter.com on: 2022-07-31
2022-08-27, 119👍, 0💬

Molecule FYI-1001461
Molecule Summary: ID: FYI-1001461 SMILES: CN1CCN(CC1)C1=CC(Cl)=C(C=C1[N+ ]([O-])=O)C(=O)NC1=CC(=CC=C1C) C1=NC2=CC=CC=C2S1Received at FYIcenter.com on: 2022-07-30
2022-08-27, 119👍, 0💬

Molecule FYI-1001455
Molecule Summary: ID: FYI-1001455 SMILES: C(F)(F)C(F)(F)CCSC Received at FYIcenter.com on: 2022-07-30
2022-08-27, 119👍, 0💬

Molecule FYI-1001459
Molecule Summary: ID: FYI-1001459 SMILES: C(F)(F)C(F)(F)C(F)(F)C(F)(F)C( F)(F)C(F)(F)C(F)(F)C(F)(F)C(F) (F)C(F)(F)C(F)(F)C(F)(F)C(F)(F )C(F)(F)Received at FYIcenter.com on: 2022-07-30
2022-08-27, 118👍, 0💬

Molecule FYI-1001473
Molecule Summary: ID: FYI-1001473 SMILES: CCCC Received at FYIcenter.com on: 2022-08-05
2022-08-27, 117👍, 0💬

Molecule FYI-1001468
Molecule Summary: ID: FYI-1001468 SMILES: C1=C(C(=CC=C1C=CC(C(C(C=CC2=CC =C(C(=C2)OC)O)=O)CC3=CC=C(C(=C 3)O)OC)=O)O)OCReceived at FYIcenter.com on: 2022-08-03
2022-08-27, 117👍, 0💬

Molecule FYI-1001472
Molecule Summary: ID: FYI-1001472 SMILES: OC(COC1=CC=CC2=C1C(C=C(C(O)=O) O2)=O)COC(COC3=CC=CC4=C3C(C=C( C(O)=O)O4)=O)COC5=CC=CC6=C5C(C =C(C(O)=O)O6)=OReceived at FYIcenter.com on: 2022-08-05
2022-08-27, 116👍, 0💬

Molecule FYI-1001469
Molecule Summary: ID: FYI-1001469 SMILES: [H][C@@]12C[C@](C)(CC[C@]1(C)C C[C@]1(C)C2=CC(=O)[C@]2([H])[C @@]3(C)CC[C@H](O[C@H]4O[C@@H]( [C@@H](O)[C@H](O)[C@H]4O[C@@H] 4O[C@@H]([C@@H](O)[C@H](O)[C@H ]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3 ([H])CC[C@@]12C)C(O)=OReceived at FYIcenter.com on: 2022-08-04
2022-08-27, 116👍, 0💬

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