Action for reading masses and charges from a PDB file#1087

Merged

GiovanniBussi merged 4 commits intomasterfrom read-mass-charge-action

Sep 3, 2024

+689-2

Commits on Jun 13, 2024

Added action that allows you to set the masses and charges from a PDB file in the plumed.dat input file

Gareth Aneurin Tribello
authored and
Gareth Aneurin Tribello
committed
Fixed manual for MassChangeInput action

Gareth Aneurin Tribello
authored and
Gareth Aneurin Tribello
committed

Commits on Jun 14, 2024

Changed name of READ_MASS_CHARGE to READMASSCHARGE to be consistent with DUMPMASSCHARGE

Gareth Aneurin Tribello
authored and
Gareth Aneurin Tribello
committed
Added functionality to READMASSCHARGE so that you can read masses and charges from an mcfile or a pdb file. This is the same as driver

Gareth Aneurin Tribello
authored and
Gareth Aneurin Tribello
committed