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)=