Drkcore

29 06 2025 chemoinformatics Tweet

FMO-DFTB

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)=

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