Update Colvars to version 2021-08-03

This commit is contained in:
Giacomo Fiorin
2021-08-03 18:03:09 -04:00
parent 50e8d7c36b
commit 2a9be42758
48 changed files with 2557 additions and 527 deletions

View File

@ -283,6 +283,10 @@ public:
/// center with fictitious mass; bias forces will be applied to
/// the center
f_cv_extended_Lagrangian,
/// \brief An extended variable that sets an external variable in the
/// back-end (eg. an alchemical coupling parameter for lambda-dynamics)
/// Can have a single component
f_cv_external,
/// \brief The extended system coordinate undergoes Langevin dynamics
f_cv_Langevin,
/// \brief Output the potential and kinetic energies
@ -375,6 +379,7 @@ public:
enum features_atomgroup {
f_ag_active,
f_ag_center,
f_ag_center_origin,
f_ag_rotate,
f_ag_fitting_group,
/// Perform a standard minimum msd fit for given atoms