你好像没有分group，分好的话会出现两个group之间的项。。
计算两个group间的相互作用
1.make_ndx -f a.g ...
1G96Angle 2Proper-Dih. 3Improper-Dih. 4LJ-14
5Coulomb-14 6LJ-(SR) 7Disper.-corr. 8Coulomb-(SR)
9Coul.-recip. 10Position-Rest.11Potential 12Kinetic-En.
13Total-Energy 14Conserved-En. 15Temperature 16Pres.-DC
17Pressure 18Constr.-rmsd 19Vir-XX 20Vir-XY
21Vir-XZ 22Vir-YX 23Vir-YY 24Vir-YZ
25Vir-ZX 26Vir-ZY 27Vir-ZZ 28Pres-XX
29Pres-XY 30Pres-XZ 31Pres-YX 32Pres-YY
33Pres-YZ 34Pres-ZX 35Pres-ZY 36Pres-ZZ
37#Surf*SurfTen 38Mu-X 39Mu-Y 40Mu-Z
41Coul-SR:a_556-797-a_556-797 42LJ-SR:a_556-797-a_556-797
43Coul-14:a_556-797-a_556-797 44LJ-14:a_556-797-a_556-797
45Coul-SR:a_556-797-r_306-318 46LJ-SR:a_556-797-r_306-318
47Coul-14:a_556-797-r_306-318 48LJ-14:a_556-797-r_306-318
49Coul-SR:a_556-797-rest 50LJ-SR:a_556-797-rest
51Coul-14:a_556-797-rest 52LJ-14:a_556-797-rest
53Coul-SR:r_306-318-r_306-318 54LJ-SR:r_306-318-r_306-318
55Coul-14:r_306-318-r_306-318 56LJ-14:r_306-318-r_306-318
57Coul-SR:r_306-318-rest 58LJ-SR:r_306-318-rest
59Coul-14:r_306-318-rest 60LJ-14:r_306-318-rest
61Coul-SR:rest-rest 62LJ-SR:rest-rest
63Coul-14:rest-rest 64LJ-14:rest-rest
65T-Protein 66T-non-Protein
67Lamb-Protein 68Lamb-non-Protein
这里面的Coul-SR、Coul-14、LJ-SR和LJ-14是神马意思啊！~
不过好像有结果了耶！~！Energy Average Err.Est. RMSDTot-Drift
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LJ-14 829.329 21 78.1094 -126.909(kJ/mol)
Coulomb-14 39602.9 12 101.897 -49.0622(kJ/mol)
LJ (SR) 275508 27 1354.38 -54.6437(kJ/mol)
Disper. corr. -6945.99 1 9.72831 -3.3995(kJ/mol)
Coulomb (SR) -1.69659e+06 78 2060.01 -493.158(kJ/mol)
Coul-SR:a_556-797-r_306-318 -71.1835 2.7 22.6513 10.5699(kJ/mol)
Coul-14:a_556-797-r_306-318 0 0 0 0(kJ/mol) Coul-SR、Coul-14库仑力
LJ-SR和LJ-14 全程是Lennard- Jones范德华作用。具体的百度吧
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