Issues
- 0
ABF vs WTMetaD PMF
#707 opened by groponp - 0
[BUG] Segmentation fault in colvarbias_meta::calc_energy() with useGrids off
#705 opened by alphataubio - 5
- 0
Allowing the script API to return atom IDs even in scalable computations
#703 opened by giacomofiorin - 4
usage of abf_integrate
#702 opened by meghaparashar2 - 0
Question on implementing a new sampling method
#698 opened by vineetbansal - 1
sh: 15: hash: Illegal option -t
#693 opened by ljh433 - 0
Multiple-walker shared ABF does not restart correctly
#685 opened by jhenin - 0
customFunction module as reaction coordinate
#689 opened by satyajitkhatua09 - 0
Support patch number for code version
#671 opened by giacomofiorin - 8
cv save changes prefix for future output
#683 opened by jhenin - 3
Error while compiling GROMACS after patching
#684 opened by qzchen2022 - 2
Calculating biasing forces from Well-tempered Metadynamics simulations
#679 opened by Praveen-Prabhakar - 1
dA/dLambda outputs: trajectory file and dispersion
#678 opened by EzryStIago - 3
LAMMPS proxy end_of_step() masks base class method
#677 opened by jhenin - 3
- 0
Backup files consistently with backends
#669 opened by giacomofiorin - 1
Dark mode and VMD - invisible text
#664 opened by balazsfabian - 4
Colvars dashboard - colvars do not appear
#661 opened by balazsfabian - 0
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 opened by 12jscvb - 0
- 4
repeat outputting "colvars: The restart output state file will be ..." when using MonteCarloBarostat
#619 opened by fhh2626 - 4
Which OS to build documentation on?
#580 opened by giacomofiorin - 6
Droplets Coalescence
#583 opened by nguyen2504to - 8
GROMACS - issue continuing a simulation
#651 opened by fadelm01 - 1
- 10
- 2
Redundant link to updated doc in manual?
#633 opened by jhenin - 0
Race condition in CMake symlink creation in CI tests
#625 opened by jhenin - 1
- 1
- 1
CTest coverage reporting
#613 opened by jhenin - 2
- 0
More flexible control of PBC error handling
#612 opened by giacomofiorin - 0
- 6
- 5
NAMD gets stuck when enabling energy minimization with CUDASOAIntegrate and Colvars
#598 opened by fhh2626 - 0
- 0
Consolidate backend test runners
#597 opened by giacomofiorin - 1
Drop Oracle/Sun compiler from CI tests?
#595 opened by giacomofiorin - 6
RFC: Further optimize the optimal rotation code path
#560 opened by HanatoK - 1
- 7
Control the update of the .colvars.traj file
#551 opened by fhh2626 - 4
Program segfaulting after simulation runs
#588 opened by wisecashew - 1
- 0
Warning from Clang static analyser
#581 opened by HubLot - 2
memory not allocated when customColvar is used as a cvc with vector-valued sub-cvcs?
#569 opened by zwpku - 1
- 2
Writing Custom Function in NAMD Colvar Configuration
#565 opened by naliio - 2
Copilot request
#550 opened by giacomofiorin