# input structure hisH_solv.psf coordinates hisH_solv.pdb paraTypeCharmm on parameters par_all27_prot_na_lipids_full.inp numsteps 100 minimization on # force field parameters exclude scaled1-4 1-4scaling 1.0 cutoff 14.0 switching On switchdist 12.0 pairlistdist 16.0 # integrator params timestep 1.0 nonbondedFreq 2 fullElectFrequency 4 stepspercycle 20 # Periodic boundary condition cellBasisVector1 65.83 0 0 cellBasisVector2 0 69.52 0 cellBasisVector3 0 0 52.35 cellorigin -19.47 -0.78 -17.47 wrapWater on wrapAll on wrapNearest on # output outputname hisH_solv_min.pdb dcdfile hisH_solv_min.dcd binaryoutput no outputEnergies 100 dcdfreq 100