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Foyer documentation example usage does not work

Status: Open.

#608 In mosdef-hub/foyer;

· xingyu-alfred-liu opened on Mar 27, 2025

Wrong chemical element in the OPLS XML file

Status: Open.

#604 In mosdef-hub/foyer;

· iGulitch opened on Mar 7, 2025

Is it possible to combine multiple forcefields to parametrise the same molecule?

Status: Open.

#594 In mosdef-hub/foyer;

· iGulitch opened on Nov 25, 2024

XML file with OPLS-AA forcefield parameters is outdated

Status: Open.

#590 In mosdef-hub/foyer;

· iGulitch opened on Oct 23, 2024

Foyer 2.0 Release Discussion

documentation

feature

Status: Open.

#570 In mosdef-hub/foyer;

· CalCraven opened on Jun 20, 2024

 ·  

2.0

Allowing automated atom typing for larger system(>=100 molecules) upon providing the exact coeff. for each atom,bond,angle,dihedral,impropers,etc. for it's smaller individual component( 1 molecule) .data file

Status: Open.

#569 In mosdef-hub/foyer;

· amannsonii3 opened on Jun 20, 2024

ParmEd residue matching assumes ordered residues

Status: Open.

#504 In mosdef-hub/foyer;

· CalCraven opened on Apr 21, 2022

Add more precision to the standard XMLs

Status: Open.

#490 In mosdef-hub/foyer;

· bc118 opened on Dec 21, 2021

<code>foyer.forcefield.apply</code> does not carry over atomic_number information from the input structure

Status: Open.

#466 In mosdef-hub/foyer;

· jennyfothergill opened on Sep 28, 2021

Add fixed bonds and angles variable/info to xml files, and LJ/could short-range cutoffs?

Status: Open.

#446 In mosdef-hub/foyer;

· bc118 opened on Jul 21, 2021

Use masses defined in the forcefield XMLs instead of common elemental mass for atomistic systems

Status: Open.

#426 In mosdef-hub/foyer;

· justinGilmer opened on Jun 18, 2021

Hard to assign differing charges to the same elements importing a CIF file

Status: Open.

#419 In mosdef-hub/foyer;

· bc118 opened on May 29, 2021