structure tiny.psf coordinates tiny.pdb paraTypeCharmm on parameters par_all22_prot.inp temperature 300 seed 785639 exclude scaled1-4 1-4scaling 1.0 cutoff 12. switching on switchdist 10. pairlistdist 13.5 margin 0.001 timestep 1.0 nonbondedFreq 1 fullElectFrequency 4 stepspercycle 20 cellBasisVector1 16.8 0. 0. cellBasisVector2 0. 16.8 0. cellBasisVector3 0. 0 16.8 cellOrigin 0. 0. 0. PME on PMEGridSizeX 20 PMEGridSizeY 20 PMEGridSizeZ 20 outputName /tmp/tiny_out binaryoutput no wrapwater yes outputEnergies 100 outputTiming 100 numsteps 500