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Fixed manual for MassChangeInput action
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Gareth Aneurin Tribello authored and Gareth Aneurin Tribello committed Jun 13, 2024
1 parent b300e57 commit 24fe95a
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2 changes: 2 additions & 0 deletions src/generic/MassChargeInput.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -51,6 +51,8 @@ PLUMED_REGISTER_ACTION(MassChargeInput,"READ_MASS_CHARGE")
void MassChargeInput::registerKeywords(Keywords& keys) {
ActionShortcut::registerKeywords( keys );
keys.add("compulsory","FILE","a pdb file that contains the masses and charges of the atoms in the beta and occupancy columns");
keys.addOutputComponent("mass","default","the masses of the atoms in the system");
keys.addOutputComponent("charges","default","the masses of the atoms in the system");
keys.needsAction("CONSTANT");
}

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Found broken examples in automatic/ANGLES.tmp
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