
amber on
parmfile dipeptide.top
ambercoor dipeptide.crd

temperature 300

exclude scaled1-4
1-4scaling 0.8333333

#timestep 2.0
#rigidBonds all
#fullElectFrequency 2


switching on
switchDist 9
cutoff  10
pairListDist 11

outputname output
outputEnergies 1
outputTiming   100
dcdFreq        500
restartFreq    500
wrapWater     on
wrapNearest   on


langevin          off
langevinDamping   2
langevinHydrogen  no
langevinTemp     300


apbsForces       on
apbsPQRFile      dipeptide.pqr
apbsForcesConfig {
  dime 33 33 33
  cglen    17.0071 13.8706 12.3012
  fglen    17.0071 13.8706 12.3012
  srfm 2
  chgm 1
  bcfl 1
  debug 0
  pdie 2.0000
  sdie 78.5400
  sdens 10.00
  srad 1.40
  swin 0.30
  temp 298.15
  gamma 0.105
  sp_apbs off
  wpot off
}

#stepsPerCycle 1
#run 50

#minimize 0
numsteps 100
#run 0
