in.pppm_disp
No OneTemporary
Actions

Subscribers

None

File Metadata

	# Solvated 5-mer peptide

	units real
	atom_style full
	special_bonds lj/coul 0.0 0.0 1.0

	pair_style lj/long/coul/long long long 8.0
	bond_style harmonic
	angle_style charmm
	dihedral_style charmm
	improper_style harmonic
	kspace_style pppm/disp 0.00001
	kspace_modify collective yes
	#kspace_modify collective no

	read_data data.pppm_disp
	replicate 2 2 2

	neighbor 1.5 bin
	neigh_modify delay 2

	timestep 2.0

	thermo_style multi
	thermo 50

	fix 1 all nvt temp 275.0 275.0 100.0 tchain 1
	fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31

	group peptide type <= 12

	#dump 1 peptide atom 10 dump.peptide

	#dump 1 peptide image 25 image.*.jpg type type &
	# axes yes 0.8 0.02 view 60 -30 bond atom 0.5
	#dump_modify 1 pad 3

	#compute bnd all property/local btype batom1 batom2
	#dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3]

	run 300