设置系综ensemble 时间积分

Ensemble 系综

nvt npt nph

正则系综 nvt 体系温度、体积不变

fix nvtName all nvt temp ${Tstart} ${Tstop} ${Tdamp}

等温等压 npt 温度升高，体积膨胀

控制压力 iso

fix nptName npt temp ${Tstart} ${Tstop} ${Tdamp} &
								iso ${Pstart} ${Pstop} ${Pdamp} 

设置输出

fix extraName all print ${NprintStep} “String ${varible}” file ${FileName}