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Support of custom allocator foratoms_positions,atoms_total_forces andatoms_new_colvar_forces

optimization

Status: Open.

Feature

#784 In Colvars/colvars;

·HanatoK openedon Mar 23, 2025

> How about skippingcalc_force_invgrads after the first step of reinitatoms? Is that possible?

Status: Open.

#778 In Colvars/colvars;

·giacomofiorin openedon Mar 11, 2025

GPUresident is not working with bias-exchange metadynamics due to "run norepeat" in NAMD

Status: Open.

#772 In Colvars/colvars;

·fabsugar openedon Feb 25, 2025

issue with pmf printing in bias-exhange metadynamics with NAMD

Status: Open.

#771 In Colvars/colvars;

·fabsugar openedon Feb 25, 2025

mwABF initialization error in GROMACS main

Status: Open.

#763 In Colvars/colvars;

·giacomofiorin openedon Jan 28, 2025

Documentation bug: replacements for deprecated keywords can be hard to find

Status: Open.

#762 In Colvars/colvars;

·EzryStIago openedon Jan 17, 2025

Encode LAMMPS version as a string to use in Colvars doc URLs

documentationOnly affects manual and other docsOnly affects manual and other docs

Status: Open.

#754 In Colvars/colvars;

·giacomofiorin openedon Dec 3, 2024

Documentation: update the descriptions of moving frame of reference and enableFitGradients

Status: Open.

#748 In Colvars/colvars;

·HanatoK openedon Nov 7, 2024

Separate computation and update steps into two distinct functions of the module's external API

Status: Open.

#747 In Colvars/colvars;

·giacomofiorin openedon Oct 31, 2024

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

question

Status: Open.

#744 In Colvars/colvars;

·giacomofiorin openedon Oct 27, 2024

Resolve conflicts in extended ebMeta code

Status: Open.

#739 In Colvars/colvars;

·giacomofiorin openedon Oct 24, 2024

Documentation: specify whether total projected forces are available

documentationOnly affects manual and other docsOnly affects manual and other docs

important

Status: Open.

#723 In Colvars/colvars;

·jhenin openedon Oct 10, 2024