1000000 fs = 1000 ps = 1 ns
../NAMD/namd3 ubq-nve.conf > ubq-nve.log &
a0=0.13122 (const.)
a1=314.297 (average value of temp)
a2=18.5005 (sigma square)
average temp using data_avg
这里是什么意思？
2.1.4 Temperature distribution
../NAMD/namd3 ubq-nve.conf > ubq-nve.log &