Winmostar™を使った定期講習会

1 Winmostar 2015 9 2 Winmostar etc2 Copyright (C) 2008-2015 X-Ability Co.,Ltd. All rights reserved. MOPAC6 MOPAC7 CNDO/SUV-VIS Gaussian GAMESS Gromacs LAMMPS Winmostar 3 GUI (MO) (MD) Copyright (C) 2008-2015 X-Ability Co.,Ltd. All rights V5 4 Gromacs, LAMMPS MD NWChem (C) 2008-2015 X-Ability Co.,Ltd. All rights (C) 2008-2015 X-Ability Co.,Ltd. All rights reserved. 11 Oct 2011 Winmostar AM1 EF PRECISE GNORM= NOINTER GRAPHFW inmostarO 0 0 0 0 0 0 0 0 0H 1 0 0 0 0 1 0 0H 1 1 0 0 1 2 0AM1 EF PRECISE GNORM= NOINTER GRAPHFW inmostarATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLENUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC1 O 2 H * 13 H.

2 96000 * * 1 2 CARTESIAN COORDINATES NO. ATOM X Y Z1 O .0000 .0000 .00002 H .0000 .00003 H .9400 .0000H: (AM1): DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Winmostar 6 Copyright (C) 2008-2015 X-Ability Co.,Ltd. All rights GaussianGAMESSAM1 EF PRECISE GNORM= NOINTER GRAPHFW inmostarC 1 1 1C 1 1 1C 1 1 1C 1 1 1C 1 1 1C 1 1 1C 1 1 1H 1 1 1H 1 1 1H 1 1 1H 1 1 1H 1 1 1C 1 1 1H 1 1 1H 1 1 1H 1 1 1%nproc=1!

3 %chk=temp# hf/sto-3g opt pop=full gfprintWinmostar0 1 C C C C C C C H H H H H C H H H $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=CARTMAXIT=200 NZVAR=0 $END$SYSTEM TIMLIM=600000 MWORDS=10 $END$STATPT NSTEP=100 OPTTOL= $END$SCF DIRSCF=.T. DAMP=.T. $END$BASIS GBASIS=STO NGAUSS=3 $END$GUESS GUESS=HUCKEL $END$DATAWINMOSTARC1C $END7 Copyright (C) 2008-2015 X-Ability Co.,Ltd. All rights Oct 2011 WinmostarMOPAC GaussianGAMESSFINAL GEOMETRY OBTAINED AM1 EF PRECISE GNORM= NOINTER GRAPHFW inmostarC.

4 0000000 0 .000000 0 .000000 0C 1 .000000 0 .000000 0C 1 1 .000000 0C 1 1 1C 1 1 1C 1 1 .480808 1C 1 1 .010944 1H 1 1 1H 1 1 1H 1 1 1H 1 1 1H 1 1 1C 1 1 1H 1 1 1H 1 1 1H 1 1 1 Standard orientation: ---------------------------------------- -----------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------- ------------------------------1 6 0 6 0 6 0 6 0 6 0 6 0 6 0 1 0 1 0 1 0 1 0 1 0 6 0 1 0 1 0 1 0 OF ALL ATOMS ARE (ANGS)

5 ATOM CHARGE X Y Z--------------------------------------- ---------------------C (C) 2008-2015 X-Ability Co.,Ltd. All rights reserved. MOLDENMOLEKELG hemicalGaussViewSpartanGabeditAvogadroCh emCratSIGRESSW inmostar HyperChemFacioChem3D9 Copyright (C) 2008-2015 X-Ability Co.,Ltd. All rights reserved. MOPAC6 Gaussian(03,09)GAMESS(2010)UV/VISIRNMRCN DO/S TDDFT TDDFT Winmostar10 Copyright (C) 2008-2015 X-Ability Co.,Ltd. All rights acid11 Copyright (C) 2008-2015 X-Ability Co.,Ltd.

6 All rights AM1 ESP2/SurfaceESPESP2 ESP2/ Surface Surface=(VDW/r)6 ESP2=Q/r13 SMILES Balloon C1 CCCCC1 CCOChemDraw Edit Copy As SMILESW ikipedia Copyright (C) 2008-2015 X-Ability Co.,Ltd. All rights (C) 2008-2015 X-Ability Co.,Ltd. All rights reserved. Balloon Winmostar Balloon (distance geometry) (genetic algorithm) MMFF94-v 1 -c 10 --noGA -i 300 --randomSeed 51277 10 1 -v 1 -b -k -c 100 --full -R --nGene 20 --random 51277 4 -v 1 -c 25 --noGA -i 300 --randomSeed 51277 4x25 15 Copyright (C) 2008-2015 X-Ability Co.,Ltd. All rights reserved. Ovality (C) 2008-2015 X-Ability Co.,Ltd. All rights reserved. Journal of Computer Aided Chemistry , , 18-29 (2006) 17 Copyright (C) 2008-2015 X-Ability Co.

7 ,Ltd. All rights (CNDO/S)//PM3300400500300400500600700 nm nm 18 Copyright (C) 2008-2015 X-Ability Co.,Ltd. All rights reserved. Preferrences Mark, Job Manager gif ChemDraw mol 19 Win7 Win8 Copyright (C) 2008-2015 X-Ability Co.,Ltd. All rights SSHL inux FOCUSTSUBAME LSF,PBS,SLURMSGE,NQS,ShareTask Gaussian,GAMESS,NWChemGromacs 20 Copyright (C) 2008-2015 X-Ability Co.,Ltd. All rights WinmostarWinSCP WinSCP Putty(Teraterm) vi (C) 2008-2015 X-Ability Co.,Ltd. All rights reserved. (1) Winmostar (2) (3) UV-VIS NMR (4) Winmostar 22 Copyright (C) 2008-2015 X-Ability Co.,Ltd. All rights reserved.

8 < >$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZECOORD=CARTMAXIT=200 NZVAR=42 $END$SYSTEM TIMLIM=600000 MWORDS=10 $END$STATPT NSTEP=100 OPTTOL= $END$SCF DIRSCF=.T. DAMP=.T. $END$BASIS GBASIS=STO NGAUSS=3 $END$GUESS GUESS=HUCKEL $END$ZMAT DLC=.T. AUTO=.T. $END$DATAWINMOSTARC1C < >$CONTRL SCFTYP=RHF RUNTYP=HESSIANCOORD=CARTMAXIT=200 NZVAR=0 $END$SYSTEM TIMLIM=600000 MWORDS=10 $END$STATPT NSTEP=100 OPTTOL= $END$SCF DIRSCF=.T. DAMP=.T. $END$BASIS GBASIS=STO NGAUSS=3 $END$GUESS GUESS=HUCKEL $END$DATAWINMOSTARC1C < >$CONTRL SCFTYP=RHF DFTTYP=BLYP TDDFT=EXCITECOORD=CART MAXIT=200 NZVAR=0 $END$SYSTEM TIMLIM=600 MWORDS=10 $END$TDDFT NSTATE=3 MULT=1 $END$STATPT NSTEP=100 OPTTOL= $END$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END$SCF DIRSCF=.T. DAMP=.T. $END$GUESS GUESS=HUCKEL $END$DATAWINMOSTARC1C (C) 2008-2015 X-Ability Co.

9 ,Ltd. All rights [import]MO,UV,Charge,Dipole,NMR[import]H essian,Raman24 Copyright (C) 2008-2015 X-Ability Co.,Ltd. All rights 25 (i5-3210M )G03(GIAO) 100 sec( )NWChem(GIAO) 579 sec( )GAMESS(GIAO) 137000 sec(228 min)Copyright (C) 2008-2015 X-Ability Co.,Ltd. All rights reserved. GAMESS 26 RUNTYP=Hessian exam17/18/21/27/36/42 (C) 2008-2015 X-Ability Co.,Ltd. All rights reserved. GAMESS 27 RUNTYP=RAMANC opyright (C) 2008-2015 X-Ability Co.,Ltd. All rights reserved. GAMESS (TDDFT)28 $CONTRL TDDFT=EXCITE $END, $TDDFT -$END exam39 (C) 2008-2015 X-Ability Co.,Ltd. All rights (C) 2008-2015 X-Ability Co.,Ltd. All rights (C) 2008-2015 X-Ability Co.,Ltd. All rights reserved. 311) 200 MOPAC 1000 3) IRC) 2) 4) TD-DFT GIAO Copyright (C) 2008-2015 X-Ability Co.

10 ,Ltd. All rights * 32 GAMESSH omepage (Gordon Group) Group ; * previously PC GAMESS GAMESS 2006 2015 Gamess Copyright (C) 2008-2015 X-Ability Co.,Ltd. All rights 33 / (FMO) FMO2 DC Elongation VSCF DRC RI-MP2 MP2 HF Copyright (C) 2008-2015 X-Ability Co.,Ltd. All rights 34 OS GAMESS Gaussian GAMESS GAMESS Gaussian Prof. Alexander Copyright (C) 2008-2015 X-Ability Co.,Ltd. All rights reserved. 35 DB Scifinder dat $VEC -$END $DATA -$END GUESS=MOREAD HF Pure DFT (BLYP etc.)