#forcefield paratypecharmm on parameters par_all27_prot_lipid.inp #molecules structure solvated.psf coordinates solvated.pdb temperature 310 #temp & pressure coupling langevin on langevinTemp 310 langevinDamping 1 useGroupPressure yes #output outputname mini_eq outputEnergies 10 restartfreq 500 DCDfreq 500 binaryoutput no binaryrestart yes outputTiming 100 wrapAll on wrapNearest off wrapWater on #integrator timestep 2 nonbondedFreq 2 fullElectFrequency 4 stepspercycle 20 #approximations rigidBonds all rigidTolerance 0.00000001 cutoff 12 switching on switchdist 10 pairlistdist 14 #margin 3 exclude scaled1-4 1-4scaling 1.0 # 1.0 for Charmm, 0.833333 for Amber dielectric 1.0 PME on cellBasisVector1 70.048 0 0 cellBasisVector2 0 42.650 0 cellBasisVector3 0 0 42.857 cellOrigin 436.413 0.293 0.0526 PMEGridSizeX 72 PMEGridSizeY 45 PMEGridSizeZ 45 # fixedAtoms on fixedAtomsForces on fixedAtomsFile fix_ca.pdb fixedAtomsCol B # minimize 0 # minimize 10000 # run 250000