example MD simulation

#该文件格式以及可用命令参见https://spongemm.cn/文档/CudaSPONGE文档/文件格式

mode = NPT
default_in_file_prefix = covid-tip4p/covid-tip4p

cutoff = 8

dt = 4e-3
step_limit = 5000
write_information_interval = 1000

thermostat = middle_langevin
middle_langevin_gamma = 10

barostat = andersen_barostat

constrain_mode = SHAKE

coordinate_in_file =  covid-tip4p/npt_coordinate.txt
velocity_in_file =  covid-tip4p/npt_velocity.txt
