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thank you so much,sobereva.我能再向您请教个问题么。
我在用MM_GBSA算binding energy 的时候,最后有好几项 Energy。such as
ELE -8.21 7.60
VDW -20.20 2.07
INT -4.72 1.09
GAS -33.14 7.93
GBSUR -3.08 0.16
GB 10.08 5.45
GBSOL 7.00 5.40
GBELE 1.86 4.77
GBTOT -26.14 5.06
In the tutorial ,it's said the INT = internal energy arising from bond, angle and dihedral terms in the MM force field. (this term always amounts to zero in the single trajectory approach).
INT 应该是0的,可是我算的都不等于0,这是怎么回事呢?我计算的有问题出在那里呢?
谢谢你
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