Hello:
I am using glie to evaluate my ligand binding affinity with command:
g_lie_d -f md.edr -o lie.xvg -ligand LIG
but I obtained the following results:
Opened md.edr as single precision energy file
Using the following energy terms:
LJ:
Coul:
DGbind = 0.000 (0.000)
@ title "LIE free energy estimate"
@ xaxis label "Time (ps)"
@ yaxis label "DGbind (kJ/mol)"
@TYPE xy
0 0
1000 0
2000 0
3000 0
4000 0
5000 0
6000 0
7000 0
8000 0
9000 0
10000 0
11000 0
12000 0
13000 0
14000 0
15000 0
16000 0
17000 0
18000 0
19000 0
20000 0
21000 0
22000 0
23000 0
24000 0
I am just wondering why the result is zero?
thank you very much
Albert
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