Colvars/colvars

Issues

• usage of abf_integrate

  #702 opened a month ago by meghaparashar2
  4

• Use MD engine's default frequency to empty the Colvars traj buffer

  #744 opened a month ago by giacomofiorin
  0

• Drop Oracle/Sun compiler from CI tests?

  #595 opened a month ago by giacomofiorin
  2

• Allowing the script API to return atom IDs even in scalable computations

  #703 opened 5 months ago by giacomofiorin
  0

• Feature request: reusable bias

  #712 opened 3 months ago by HanatoK
  1

• Colvars Errors to restart

  #741 opened a month ago by kail0221
  0

• Resolve conflicts in extended ebMeta code

  #739 opened a month ago by giacomofiorin
  0

• Documentation: specify whether total projected forces are available

  #723 opened 2 months ago by jhenin
  0

• Inconsistent GETCWD in src/colvarbias_meta.cpp can cause underfined behavior

  #726 opened a month ago by al42and
  1

• sh: 15: hash: Illegal option -t

  #693 opened a month ago by ljh433
  2

• distance_dir::apply_force seems incorrect

  #714 opened a month ago by HanatoK
  12

• [BUG] Segmentation fault in colvarbias_meta::calc_energy() with useGrids off

  #705 opened 2 months ago by alphataubio
  1

• Compilation error in GROMACS main test code

  #716 opened 2 months ago by giacomofiorin
  2

• ABF vs WTMetaD PMF

  #707 opened 2 months ago by groponp
  2

• Colvars Errors to restart

  #711 opened 2 months ago by groponp
  2

• Intel compiler 2019 fails to calculate the eigenvectors correctly

  #695 opened 6 months ago by HanatoK
  5

• Question on implementing a new sampling method

  #698 opened 5 months ago by vineetbansal
  0

• Multiple-walker shared ABF does not restart correctly

  #685 opened 6 months ago by jhenin
  0

• customFunction module as reaction coordinate

  #689 opened 7 months ago by satyajitkhatua09
  0

• Support patch number for code version

  #671 opened 7 months ago by giacomofiorin
  0

• cv save changes prefix for future output

  #683 opened 8 months ago by jhenin
  8

• Error while compiling GROMACS after patching

  #684 opened 8 months ago by qzchen2022
  3

• Calculating biasing forces from Well-tempered Metadynamics simulations

  #679 opened 8 months ago by Praveen-Prabhakar
  2

• dA/dLambda outputs: trajectory file and dispersion

  #678 opened 8 months ago by EzryStIago
  1

• LAMMPS proxy end_of_step() masks base class method

  #677 opened 8 months ago by jhenin
  3

• Better error message when trying to load coordinates from missing files

  #667 opened 9 months ago by giacomofiorin
  3

• Backup files consistently with backends

  #669 opened 8 months ago by giacomofiorin
  0

• Dark mode and VMD - invisible text

  #664 opened 9 months ago by balazsfabian
  1

• Colvars dashboard - colvars do not appear

  #661 opened 9 months ago by balazsfabian
  4

• 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 9 months ago by 12jscvb
  0

• Remove support for GROMACS 2022 when 2024 is out of beta

  #647 opened 9 months ago by giacomofiorin
  0

• repeat outputting "colvars: The restart output state file will be ..." when using MonteCarloBarostat

  #619 opened 9 months ago by fhh2626
  4

• Droplets Coalescence

  #583 opened a year ago by nguyen2504to
  6

• GROMACS - issue continuing a simulation

  #651 opened 10 months ago by fadelm01
  8

• CI test uses Clang 14 when the action name mentions Clang 16

  #646 opened a year ago by jhenin
  1

• ABF histogram overflow shortly after 2 microseconds

  #639 opened a year ago by mvondomaros
  10

• Redundant link to updated doc in manual?

  #633 opened a year ago by jhenin
  2

• Race condition in CMake symlink creation in CI tests

  #625 opened a year ago by jhenin
  0

• issue of integrate_potential::get_grad for non-periodic cv

  #621 opened a year ago by zwpku
  1

• Formalize code version in online doc URLs and shorten them?

  #605 opened a year ago by giacomofiorin
  1

• CTest coverage reporting

  #613 opened a year ago by jhenin
  1

• Why is my ABF simulation sampling from a small set of values?

  #592 opened a year ago by wisecashew
  2

• More flexible control of PBC error handling

  #612 opened a year ago by giacomofiorin
  0

• Support external path for Colvars when building GROMACS

  #611 opened a year ago by giacomofiorin
  0

• typos

  #593 opened a year ago by zwpku
  6

• NAMD gets stuck when enabling energy minimization with CUDASOAIntegrate and Colvars

  #598 opened a year ago by fhh2626
  5

• Cache group definitions that come from PDB files

  #599 opened a year ago by giacomofiorin
  0

• Consolidate backend test runners

  #597 opened a year ago by giacomofiorin
  0

• Program segfaulting after simulation runs

  #588 opened a year ago by wisecashew
  4

• Warning from Clang static analyser

  #581 opened a year ago by HubLot
  0