## Boris Timofeev

- Email: boristim@mail.ru
- Registered on: 08/06/2018
- Last connection: 05/30/2020

### Issues

### Activity

#### 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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