efrom 0.55
eto 0.95
ejump 0.05
sfrom 3.1
sto 3.9
sjump 0.1
vdwfrom 1
vdwto 1
vdwjump 0.1
atom 2
structures 4
Temp 300
result 10
expected 213.10 231.40 115.80 131.10