alanin_base.namd

分子动力学计算程序

# shared simulation options for replica exchange

timestep	1.0

structure	alanin.psf
coordinates	unfolded.pdb

margin		10.0
stepspercycle	100
parameters	alanin.params
exclude		scaled1-4
1-4scaling	0.4
switching 	on
switchdist	7.0
cutoff		8.0
pairlistdist 	10.0