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Colvars
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colvars
Collective variables library for molecular simulation and analysis programs
http://colvars.github.io/
GNU Lesser General Public License v3.0
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usage of abf_integrate
#702
meghaparashar2
opened
1 day ago
2
Do not try accessing LAMMPS proxy object before allocating it
#701
giacomofiorin
closed
5 hours ago
0
[RFC] More band-aid fixes to Colvars
#700
HanatoK
opened
5 days ago
4
Question on implementing a new sampling method
#698
vineetbansal
closed
1 week ago
0
Fix harmless memory error in standalone tool
#697
jhenin
opened
1 week ago
0
Intel compiler 2019 fails to calculate the eigenvectors correctly
#695
HanatoK
opened
1 month ago
4
More robust condition to decide when biases run on thread 0
#694
giacomofiorin
closed
1 month ago
0
sh: 15: hash: Illegal option -t
#693
ljh433
opened
1 month ago
1
Add Colvars logo
#692
jhenin
closed
1 month ago
1
Check that CPU platform matches Tcl precompiled builds
#691
giacomofiorin
closed
1 month ago
1
customFunction module as reaction coordinate
#689
satyajitkhatua09
closed
1 month ago
0
Create abf::setup_output() for consistency
#687
jhenin
opened
2 months ago
0
Fix restarting mwABF simulations
#686
jhenin
closed
1 month ago
2
Multiple-walker shared ABF does not restart correctly
#685
jhenin
closed
1 month ago
0
Error while compiling GROMACS after patching
#684
qzchen2022
closed
2 months ago
3
cv save changes prefix for future output
#683
jhenin
opened
2 months ago
8
Implement ABMD as a built-in biasing method
#682
jhenin
closed
1 month ago
0
Track patch version
#681
giacomofiorin
closed
2 months ago
4
Calculating biasing forces from Well-tempered Metadynamics simulations
#679
Praveen-Prabhakar
closed
3 months ago
2
dA/dLambda outputs: trajectory file and dispersion
#678
EzryStIago
opened
3 months ago
1
LAMMPS proxy end_of_step() masks base class method
#677
jhenin
closed
3 months ago
3
Fix initialization of histogram output files and move it to the right place
#675
giacomofiorin
closed
3 months ago
2
Stop initializing cvs after atom group init fail
#674
jhenin
closed
3 months ago
1
Clarify purpose of functions that only handle PDB files anyway
#673
giacomofiorin
closed
3 months ago
4
Check that coordinate file exists before trying to read it
#672
giacomofiorin
closed
3 months ago
1
Support patch number for code version
#671
giacomofiorin
closed
2 months ago
0
Backup files consistently with GROMACS standard
#670
giacomofiorin
closed
3 months ago
1
Backup files consistently with backends
#669
giacomofiorin
closed
3 months ago
0
Restore Lepton support in GROMACS main branch
#668
giacomofiorin
closed
3 months ago
1
Better error message when trying to load coordinates from missing files
#667
giacomofiorin
opened
4 months ago
3
Protein-specific coordinates based on index groups
#666
jhenin
opened
4 months ago
2
Dark mode and VMD - invisible text
#664
balazsfabian
closed
4 months ago
1
For the output result of CVHD with colvars module , how to obtain the value of global collective variable（cv） η according to the paper，whose title is 'Merging metadynamics into hyperdynamics: accelerated molecular simulations Reaching time scales from microseconds to seconds'
#662
12jscvb
closed
4 months ago
0
Colvars dashboard - colvars do not appear
#661
balazsfabian
closed
4 months ago
4
Dashboard button to load colvars traj
#660
jhenin
closed
4 months ago
1
Stop testing GROMACS 2022 patch release
#659
giacomofiorin
closed
4 months ago
0
Allow empty string as cvc config
#658
jhenin
closed
4 months ago
0
GROMACS - issue continuing a simulation
#651
fadelm01
closed
5 months ago
8
More informative XYZ file reading errors
#650
jhenin
closed
3 months ago
0
Lambda-ABF implementation for the NAMD interface
#649
jhenin
opened
5 months ago
7
Allow NumPy-format output for plot_colvars_traj.py
#648
giacomofiorin
closed
5 months ago
4
Remove support for GROMACS 2022 when 2024 is out of beta
#647
giacomofiorin
closed
4 months ago
0
CI test uses Clang 14 when the action name mentions Clang 16
#646
jhenin
closed
6 months ago
1
Modify the parameters of test 032 so that GPU-resident NAMD is easier to pass
#645
HanatoK
closed
6 months ago
0
Allow reusing computation and data between CVC objects
#644
giacomofiorin
opened
6 months ago
12
Several improvements to colvar component classes
#643
giacomofiorin
closed
3 months ago
1
Don't strip input state file in GROMACS (pre-2024)
#642
HubLot
closed
7 months ago
0
Removing CI job for NAMD branch no longer maintained
#641
giacomofiorin
closed
7 months ago
0
Use 64bit integers to store prev timestep
#640
jhenin
closed
7 months ago
4
ABF histogram overflow shortly after 2 microseconds
#639
mvondomaros
closed
7 months ago
10
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