GROMACS version: 2023.1
GROMACS modification: Yes/No
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I have problem when i want calculate a H-bond Protein-Protein
my cmd : gmx hbond -s md100.tpr -f md100_c.xtc -num hb100.xvg -tu ns -n index1.ndx
the xvg file is like this :
@TYPE xy
@ view 0.15, 0.15, 0.75, 0.85
@ legend on
@ legend box on
@ legend loctype view
@ legend 0.78, 0.8
@ legend length 2
@ s0 legend “Hydrogen bonds”
@ s1 legend “Pairs within 0.35 nm”
-1.58495e+29 -268433344 -268433344
4.56585e-41 32583 32583
-1.58495e+29 -268433344 -268433344
4.56585e-41 32583 32583
-1.61211e+29 -268064608 -268015440
4.56585e-41 32583 32583
-1.61211e+29 -268064608 -268015440
4.56585e-41 32583 32583
0 3660 9823
0 4086 6542
0 5215 11044
0 3796 9823
0 4045 6180
0 5418 11116
0 3609 9657
0 4412 5905
0 5418 10897
0 3609 9591
0 4412 10882
0 5992 9420
0 3614 5470
0 4896 10744
0 6211 9555
0 3273 5138
…
81.92 5 6998
81.93 5 6953
81.94 5 4885
81.95 5 6624
81.96 4 6625
81.97 4 5337
81.98 4 6766
81.99 3 10642
82 4 10157
82.01 4 3055
82.02 3 5931
82.03 3 5663
82.04 3 4128
82.05 4 10980
only from 81.92 ps I get the correct value
Can you help me