HITS-MBM gromacs-fda issues

HITS-MBM / gromacs-fda

Force Distribution Analysis (FDA) for GROMACS

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What is the virial in gromacs-fda

#55 subhamoymahajan opened 1 week ago
0
FDA analysis

#54 dineshchemistry opened 1 month ago
2
Ambiguous vector2scalar documentation

#53 bagheeera opened 10 months ago
0
Seg-fault in fda rerun using large index group

#52 BerndDoser opened 1 year ago
0
Threshold value of force and averaging

#51 BerndDoser closed 1 year ago
0
Issue 48: fix residue coordinates by aligning index group

#50 BerndDoser closed 1 year ago
0
pfa file required using residue-based fda_shortest_path

#49 BerndDoser closed 1 year ago
2
Wrong coordinates using fda_graph without residue renumbering

#48 BerndDoser closed 1 year ago
1
Standard library runtime error

#47 Dan-Burns opened 2 years ago
0
fda_get_stress seems to ignore input file option -i

#46 SimonStitzinger opened 2 years ago
0
Wrong frame numbers using time averages

#44 BerndDoser closed 3 years ago
0
Wrong stress values in pdb file using fda_view_stress

#43 BerndDoser closed 3 years ago
0
typos in fda-manual.pdf

#42 realsobek closed 3 years ago
1
Segmentation Fault in fda_view_stress

#41 aminsagar opened 3 years ago
4
Update to GROMACS 2021

#40 BerndDoser closed 1 year ago
0
fix improper dihedrals

#39 BeastyBlacksmith closed 3 years ago
2
fix passing of LJ and Coulomb forces

#38 BeastyBlacksmith closed 3 years ago
2
Wrong atom indices using CMAP dihedrals

#37 BerndDoser closed 3 years ago
0
Issues visualising PFR output - renumbering issue? and seg fault with v.2.10 and GROMACS 2020.1

#36 Ecaloota closed 4 years ago
6
fda_graph exit with "Error in insertPDBInfo"

#35 BerndDoser closed 4 years ago
0
Pointless check of equality of residue points between index and pfr file

#34 BerndDoser closed 4 years ago
0
Reverse changes of #23

#33 BerndDoser closed 4 years ago
0
Installation issue - qsort

#32 mohammadsp closed 4 years ago
3
Merge with GROMACS 2020

#31 BerndDoser closed 4 years ago
10
Questions about visualization with VMD

#30 willwzhang closed 4 years ago
10
Static boost libraries are not available in fedora

#29 BerndDoser closed 4 years ago
0
fda_graph option 'big' doesn't work

#28 BerndDoser closed 4 years ago
0
Coulomb interactions

#27 MohaddesehPeyro closed 4 years ago
19
Add option to ignore unsupported bond potentials

#26 BerndDoser closed 4 years ago
1
FDA for coarse-grained models

#25 MohaddesehPeyro closed 5 years ago
4
fda_graph: file opening error if option -diff is not used

#24 BerndDoser closed 5 years ago
1
fda_graph positions are wrong using gro-file as input structure

#23 BerndDoser closed 5 years ago
1
ndx for fda_graph?

#22 fluver closed 5 years ago
2
Integration of FDA into Verlet non-bonded SIMD kernels

#21 BerndDoser closed 6 years ago
0
Binary file format for FDA result files

#20 BerndDoser closed 6 years ago
0
Normalize per-residue punctual stress by number of atoms

#19 BerndDoser closed 6 years ago
0
Change the optional flag for trajectory of analysis tools

#18 BerndDoser closed 6 years ago
1
Binary file format for FDA result files

#17 BerndDoser closed 6 years ago
0
Integration of FDA into Verlet non-bonded SIMD kernels

#16 BerndDoser closed 6 years ago
0
Wrong leading sign using periodic boundary conditions

#15 BerndDoser closed 6 years ago
1
Installation Error from v2016.1-fda2.7

#14 datasciencebio closed 7 years ago
6
FDATools Installation

#13 KhushSingh closed 7 years ago
4
Network Representation of Force Distribution

#12 KhushSingh closed 7 years ago
2
Update Jenkinsfile

#11 BerndDoser closed 7 years ago
0
Test Jenkins for pull requests

#10 BerndDoser closed 7 years ago
0
Use declarative Jenkinsfile and docker build

#9 BerndDoser closed 7 years ago
0
Code refactoring

#8 BerndDoser closed 7 years ago
0
Check for valid options in fda input file

#7 BerndDoser closed 7 years ago
0
boost graph module is not found using external boost installation

#6 BerndDoser closed 4 years ago
6
Fatal error if atom or residue-based are switched off using detailed output.

#5 BerndDoser closed 7 years ago
0