29 06 2025 chemoinformatics Tweet
軽い気持ちで手元のMacbook Airでcrambin(46残基)の構造最適化をかけたら1時間かからずに計算が終了して「お、これは!」となったので、Facioで作られたインプットを見てみることにした。
!*** FMO 5.5 (Gamess) INPUT generated by Facio 27.1.1.64 ***
$CONTRL RUNTYP=OPTFMO NPRINT=-5 ISPHER=-1 MAXIT=50 $END
$SYSTEM MWORDS=58 $END
$GDDI NGROUP=1 $END
$SCF DIRSCF=.TRUE. NPUNCH=0 $END
$BASIS GBASIS=DFTB $END
! 基底関数はDFTBで固定っぽい
$DFTB
! DAMPXH = a flag to include the damping function for X-H atomic pair in DFTB3.
! DAMPEX = an exponent used in the damping function for X-H
! atomic pairs. The default value is 4.0 (taken from the 3OB parameter set).
! GAMESS includes 3OB-3-1, MATSCI03 (properly called matsci-0-3),
! and OB3W0PT3 (ob3 with omega = 0.3), which you may specify in PARAM.
SCC=.TRUE. DFTB3=.TRUE. DAMPXH=.TRUE. DAMPEX=4.00
PARAM=3OB-3-1
$END
!*** NumCPU : 1 MemPerNode : 512MB
$OPTFMO
! HSSUPD numeric updates of the inverse Hessian Default: HSSUPD.
METHOD=HSSUPD NSTEP=2000 OPTTOL=1E-4
$END
$PCM SOLVNT=WATER IEF=-10 ICOMP=0 ICAV=1 IDISP=1 MODPAR=65 IFMO=-1 $END
$PCMCAV RADII=SUAHF $END
$TESCAV NTSALL=60 $END
$FMOPRP
! MODPAR = parallel options
MODPAR=8205
NAODIR=210
NGRFMO(1)=1, 1, 0, 0, 0, 0, 0, 0, 0, 0
NPRINT=9
$END
$FMO
! MODGRD=2+8+32
! MODMUL Use the multipole expansion to compute electrostatic,
! interactions exactly bit additive.
! MAXBND = the maximum number of detached bonds. (default: NFG*2+1)
SCFTYP(1)=RHF
MODGRD=42 MODESP=0
MODMUL=0
MAXCAO=5
MAXBND=46
NLAYER=1
NFRAG=43
ICHARG(1)=