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Issues in v2ff Branch: Orca QM Module & Gromacs Export

Status: Open.

#77 In selimsami/qforce;

· mmagithub opened on Apr 9, 2025

parametrizing macrocyles

Status: Open.

#76 In selimsami/qforce;

· mmagithub opened on Jan 10, 2025

CM5 charges differ from LigParGen implementation - ORCA?

Status: Open.

#74 In selimsami/qforce;

· mattiafelice-palermo opened on Jul 12, 2024

Feature Contribution: ABF Scan for MM PES in QForce

Status: Open.

#71 In selimsami/qforce;

· mattiafelice-palermo opened on Feb 20, 2024

Terminal hydrogens replaced with oxygen in GROMACS MD runs

Status: Open.

#70 In selimsami/qforce;

· mattiafelice-palermo opened on Jan 9, 2024

Support for AM1BCC charge

Status: Open.

#69 In selimsami/qforce;

· xiki-tempula opened on Dec 20, 2023

Support of external NN potentials

Status: Open.

#64 In selimsami/qforce;

· mmagithub opened on Apr 3, 2023

Saving AMBER prmtop files (or convert Gromacs top to AMBER formats)

Status: Open.

#63 In selimsami/qforce;

· mmagithub opened on Mar 17, 2023

issues with xtb-torsiondrive

Status: Open.

#61 In selimsami/qforce;

· selimsami opened on May 27, 2022

Help with running qforce - 3 issues

Status: Open.

#59 In selimsami/qforce;

· simonlichtinger opened on May 19, 2022

Using a ready made topology file instead of the Hessain calculation

enhancementNew feature or requestNew feature or request

Status: Open.

#40 In selimsami/qforce;

· xiki-tempula opened on Mar 15, 2022

How to use the symmetrize

bugSomething isn't workingSomething isn't working

Status: Open.

#37 In selimsami/qforce;

· xiki-tempula opened on Jan 21, 2022