source/ga/input-templates/matrix/zscore.tpl

   1 iseed=3269 n_ene=19 nparmset={POPSIZE} out_newe
   2 mask_sc=0 mask_scp=1 mask_elec=1 mask_ang=1 mask_scloc=1 mask_tor=1            &
   3 mask_tord=1 mask_corrh=1 mask_corr5=0 mask_corr6=0 mask_el_loc=1               &
   4 mask_turn3=1 mask_turn4=1 mask_turn6=0 mask_vdwpp=1 mask_sccor=1
   5 wlow_sc=0.8 wlow_scp=0.0 wlow_elec=0.00 wlow_ang=0.00 wlow_scloc=0.00          &
   6 wlow_tor=0.0 wlow_tord=0.0 wlow_corrh=0.00 wlow_corr5=0.00 wlow_corr6=0.00     &
   7 wlow_sccor=0.0                                                                 &
   8 wlow_el_loc=0.00 wlow_turn3=0.00 wlow_turn4=0.00 wlow_turn6=0.00 wlow_vdwpp=0.0
   9 wup_sc=1.2 wup_scp=5.0 wup_elec=5.0 wup_ang=5.00 wup_scloc=5.0                 &
  10 wup_tor=5.0 wup_tord=5.0 wup_corrh=5.0 wup_corr5=5.0 wup_corr6=5.0             &
  11 wup_el_loc=5.0 wup_turn3=5.0  wup_turn4=5.0 wup_turn6=5.0 wup_vdwpp=5.0        &
  12 wup_sccor=0.0
  13 mode=3 maxmin=10  maxfun=2000 opt_mode=0 tolf=1.0E-4 rtolf=1.0E-4 out_minim    &
  14 print_ini print_fin print_stat optimize_other read_stat=4 minimizer=sumsl      &
  15 rescale_mode=2
  16 mod_side
  17 end
  18 mod_fourier
  19 end
  20 mod_elec
  21 end
  22 mod_scp
  23 end
  24 {WEIGHTS}
  25 nprot=1
  26 {PREFIX01}
  27 rmscut=2.0 rmscut_gap=2.0 rkt=0.01 0.01 dkt=0.01 enecut=10000 enecut_min=10000 &
  28 enecut_max=20000 nbatch=1 nclass=2 nlevel=1
  29 id=coil nelem=1 mask=*.0.*
  30 id=native nelem=1  mask=*.1.*
  31 ngap_read=1 nT=13 beta=270 270 280 280 290 290 300 300 310 310 320 320 330 330 &
  32 340 340 345 345 350 350 360 360 370 370 380 380                                &
  33 hefac=10000 htfac=10000 helow=0 htlow=0
  34 nlev1=1 nlev2=1 level1=native level2=coil
  35 enegap=-2.0 -0.6   ewall=0.01                   !270
  36 enegap=-2.0 -0.6   ewall=0.01                   !280
  37 enegap=-2.0 -0.6   ewall=0.01                   !290
  38 enegap=-2.0 -0.6   ewall=0.01                   !300
  39 enegap=-2.0 -0.6   ewall=0.01                   !310
  40 enegap=-2.0 -0.6   ewall=0.01                   !320
  41 enegap=-2.0 -0.6   ewall=0.01                   !330
  42 enegap=-2.0 -0.6   ewall=0.01                   !340
  43 enegap=-0.5 0.5    ewall=0.01                   !345
  44 enegap=0.5 5.0     ewall=0.01                   !350
  45 enegap=0.5 5.0     ewall=0.01                   !360
  46 enegap=0.5 5.0     ewall=0.01                   !370
  47 enegap=0.5 5.0     ewall=0.01                   !380
  48 entshanwall=3.0e9 1.0e5  3.0e9  3.0e9  3.0e9  !270
  49 entshanwall=3.0e9 1.0e5  3.0e9  3.0e9  3.0e9  !280
  50 entshanwall=3.0e9 1.0e5  3.0e9  3.0e9  3.0e9  !290
  51 entshanwall=3.0e9 1.0e5  3.0e9  3.0e9  3.0e9  !300
  52 entshanwall=3.0e9 1.0e5  3.0e9  3.0e9  3.0e9  !310
  53 entshanwall=3.0e9 1.0e5  3.0e9  3.0e9  3.0e9  !320
  54 entshanwall=3.0e9 1.0e5  3.0e9  3.0e9  3.0e9  !330
  55 entshanwall=3.0e9 1.0e5  3.0e9  3.0e9  3.0e9  !340
  56 entshanwall=3.0e9 1.0e5  3.0e9  3.0e9  3.0e9  !345
  57 entshanwall=3.0e9 1.0e5  3.0e9  3.0e9  3.0e9  !350
  58 entshanwall=3.0e9 1.0e5  3.0e9  3.0e9  3.0e9  !360
  59 entshanwall=3.0e9 1.0e5  3.0e9  3.0e9  3.0e9  !370
  60 entshanwall=3.0e9 1.0e5  3.0e9  3.0e9  3.0e9  !380
  61 ./{PARAM01}
  62 nres=14 one_letter
  63 XSWTWENGKWTWKX
  64  0
  65 PDBREF CAONLY SPLIT_BET=0 print_class nfrag=1
  66 CUTOFF_UP=6.0  CUTOFF_LOW=6.0  RMSUP_LIM=6.0  RMSUPUP_LIM=6.0  NFRAG=1         &
  67 FRAC_SEC=0.3
  68 npiece=1 n_shift1=3 n_shift2=3 rms=1 qcut=0.40 qwol=1 local=0 angcut=60.0      &
  69 elcont=0 sccont=0
  70 ifrag1=2  ifrag2=13
  71 ./{PREFIX01}.pdb
  72 read_weights=1
  73 batch=1 class=all                                                              &
  74 qlow=0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.40 0.60 0.70 0.70 0.70          &
  75  qup=0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.90 0.90 0.90 0.90 0.90          &
  76 wq=1.0d10 1.0d10 1.0d10 1.0d10 1.0d10 1.0d10 1.0d10 1.0d10 1.0d10 1.0d10       &
  77 1.0d10 1.0d10 1.0d10
  78 end
  79 nthehel=25 ngahel=40 the0hel=70 dthehel=2 ga0hel=-100                          &
  80 nrbet=15 r0bet=3.0 nthebet=50 the0bet=60 dthebet=2 phialpha=60.0 delr=15.0     &
  81 delb=4.0 PHIALPHA_RIGHT=47.0 PHIALPHA_LEFT=44.0
  82 NGRIDT=400 T0=200 DELTAT=1