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Boris Timofeev

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12/10/2019

05:54 PM GROMACS Bug #3225: gmx angle tool erroneously calculate torsion angles (dihedrals) near 180 degrees boundary
And please correct the typo originating from migration from char * to std: string in pdbio.cpp:
05:32 PM GROMACS Bug #3225: gmx angle tool erroneously calculate torsion angles (dihedrals) near 180 degrees boundary
file 6gmy.pdb, chain A, for all models (1-10), for index peparation see #3206
*DATASET*
H2_C2_N3_C4
178.717 ...

12/07/2019

12:57 AM GROMACS Bug #3225: gmx angle tool erroneously calculate torsion angles (dihedrals) near 180 degrees boundary
It's ok, as I see

11/29/2019

07:59 PM GROMACS Bug #3225: gmx angle tool erroneously calculate torsion angles (dihedrals) near 180 degrees boundary
More precisely, the error is not in calculating torsion angles, but in calculating their average.
07:50 PM GROMACS Bug #3225: gmx angle tool erroneously calculate torsion angles (dihedrals) near 180 degrees boundary
See also issue #3206
07:49 PM GROMACS Bug #3225 (Closed): gmx angle tool erroneously calculate torsion angles (dihedrals) near 180 degrees boundary
I found that gmx angle calculate torsion angles erroneously.
This effect is particularly sharp near the 180 degree s...

11/26/2019

12:27 AM GROMACS Bug #3206: 2 not-critical bugs in analyse tool
And another question about angles:
We have two measured torsion angles: -179 deg and 179 deg.
What is a mean va...
12:22 AM GROMACS Bug #3206: 2 not-critical bugs in analyse tool
It's need also remove double "%" sign for version with std::string in pdbio.cpp:
std::string form2 = "%%*s"; ...
12:07 AM GROMACS Bug #3206: 2 not-critical bugs in analyse tool
The average calculated from the frame averages is, at the same time, the average over the entire sample. You can 't s...

11/15/2019

03:53 PM GROMACS Bug #3206: 2 not-critical bugs in analyse tool
Source for "batch angle statistic", if it is interesting

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