selimsami/qforce issues and pull requests

#76 - parametrizing macrocyles

Issue - State: open - Opened by mmagithub 27 days ago

#75 - Ci fix

Pull Request - State: closed - Opened by selimsami 5 months ago

#74 - CM5 charges differ from LigParGen implementation - ORCA?

Issue - State: open - Opened by mattiafelice-palermo 7 months ago - 5 comments

#73 - Update CI.yaml

Pull Request - State: closed - Opened by selimsami 11 months ago

#72 - Implementation of ABF PES scanning for MM

Pull Request - State: open - Opened by mattiafelice-palermo 12 months ago - 1 comment

#71 - Feature Contribution: ABF Scan for MM PES in QForce

Issue - State: open - Opened by mattiafelice-palermo 12 months ago - 8 comments

#70 - Terminal hydrogens replaced with oxygen in GROMACS MD runs

Issue - State: open - Opened by mattiafelice-palermo about 1 year ago - 9 comments

#69 - Support for AM1BCC charge

Issue - State: open - Opened by xiki-tempula about 1 year ago - 1 comment

#68 - Fragments with possibly incorrect charge?

Issue - State: closed - Opened by mattiafelice-palermo about 1 year ago - 8 comments

#67 - Python ValueError when running propane example

Issue - State: closed - Opened by mattiafelice-palermo about 1 year ago - 2 comments

#66 - Saving AMBER prmtop files

Issue - State: closed - Opened by mmagithub over 1 year ago - 1 comment

#65 - Update CI.yaml

Pull Request - State: closed - Opened by selimsami over 1 year ago

#64 - Support of external NN potentials

Issue - State: open - Opened by mmagithub almost 2 years ago - 7 comments

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

Issue - State: open - Opened by mmagithub almost 2 years ago - 9 comments

#62 - Amber

Pull Request - State: open - Opened by mateuszanotto over 2 years ago - 42 comments

#61 - issues with xtb-torsiondrive

Issue - State: open - Opened by selimsami over 2 years ago - 7 comments

#60 - Orca5

Pull Request - State: closed - Opened by rchiechi over 2 years ago - 2 comments

#59 - Help with running qforce - 3 issues

Issue - State: open - Opened by simonlichtinger over 2 years ago - 14 comments

#58 - Add explanation on how to install qforce via the conda packagemanager

Pull Request - State: closed - Opened by jan-janssen almost 3 years ago - 2 comments

#57 - Fix the tests

Pull Request - State: closed - Opened by xiki-tempula almost 3 years ago

#56 - Remove ORCA dependency on NBO

Pull Request - State: closed - Opened by xiki-tempula almost 3 years ago

#55 - Depreciate lone pairs and n_bonds

Pull Request - State: closed - Opened by selimsami almost 3 years ago - 1 comment

#54 - Fragment identification fails when molecule has no hydrogens

Issue - State: closed - Opened by abigailmoody almost 3 years ago - 1 comment
Labels: bug

#53 - Update for ORCA 5.0.3

Pull Request - State: closed - Opened by xiki-tempula almost 3 years ago - 1 comment

#52 - orca.py stucks in a loop if no NBO analysis was done

Issue - State: closed - Opened by vbochenkov almost 3 years ago - 15 comments

#51 - Get rid of the conda which is just too slow

Pull Request - State: closed - Opened by xiki-tempula almost 3 years ago

#50 - ORCA missing necessary files

Issue - State: closed - Opened by selimsami almost 3 years ago - 5 comments

#49 - About the way torsion is saved in the qforce_fragments

Issue - State: closed - Opened by xiki-tempula almost 3 years ago - 3 comments

#48 - A difficult case of xTB hessian

Issue - State: closed - Opened by xiki-tempula almost 3 years ago - 7 comments

#47 - Writing the default section

Issue - State: closed - Opened by xiki-tempula almost 3 years ago - 3 comments

#46 - sys.exit() or raise SystemExit

Issue - State: closed - Opened by xiki-tempula almost 3 years ago - 1 comment

#45 - Using external LJ parameters

Issue - State: closed - Opened by xiki-tempula almost 3 years ago - 5 comments

#44 - Reason for pulp<2.2

Issue - State: closed - Opened by xiki-tempula almost 3 years ago - 4 comments

#43 - Add torsiondrive as a potential torsion scan tool.

Pull Request - State: closed - Opened by xiki-tempula almost 3 years ago - 4 comments

#42 - xtb plugin

Pull Request - State: closed - Opened by xiki-tempula almost 3 years ago - 10 comments

#41 - possibility of finding the scan output file in the same way as the hessian

Issue - State: closed - Opened by xiki-tempula almost 3 years ago - 9 comments

#40 - Using a ready made topology file instead of the Hessain calculation

Issue - State: open - Opened by xiki-tempula almost 3 years ago - 17 comments
Labels: enhancement

#39 - Implement a plugin to use Torsion Drive

Issue - State: closed - Opened by xiki-tempula almost 3 years ago - 22 comments
Labels: enhancement

#38 - The force constant for the improper dihedral

Issue - State: closed - Opened by xiki-tempula about 3 years ago - 4 comments

#37 - How to use the symmetrize

Issue - State: open - Opened by xiki-tempula about 3 years ago - 10 comments
Labels: bug

#36 - Charge not used during the dihedral fitting

Issue - State: closed - Opened by xiki-tempula about 3 years ago - 9 comments

#35 - Element goes assigned incorrectly during gmx dihedral optimisation

Issue - State: closed - Opened by xiki-tempula about 3 years ago - 2 comments

#34 - Add the test to test if LP is read correctly

Pull Request - State: closed - Opened by xiki-tempula about 3 years ago - 5 comments

#33 - Add support for ORCA/NBO6

Pull Request - State: closed - Opened by xiki-tempula about 3 years ago - 2 comments

#32 - Make the NBO error message more clear

Pull Request - State: closed - Opened by xiki-tempula about 3 years ago

#31 - About the charge used in dihedral fitting

Issue - State: open - Opened by xiki-tempula about 3 years ago - 1 comment

#30 - Try to fix codecov

Pull Request - State: closed - Opened by xiki-tempula about 3 years ago - 4 comments

#29 - fix codecov

Pull Request - State: closed - Opened by xiki-tempula about 3 years ago - 9 comments

#27 - Get the CI

Pull Request - State: closed - Opened by xiki-tempula about 3 years ago - 5 comments

#26 - Make ORCA's method order independent

Issue - State: open - Opened by selimsami about 3 years ago

#25 - Frame NBO reader such that it could read any NBO output

Issue - State: closed - Opened by xiki-tempula about 3 years ago - 1 comment

#24 - Use white space to delimit the space between parameters of the dihedral

Issue - State: closed - Opened by xiki-tempula about 3 years ago - 2 comments

#23 - Same fragments got computed twice

Issue - State: open - Opened by xiki-tempula about 3 years ago - 1 comment

#22 - Implement batch_run

Pull Request - State: closed - Opened by xiki-tempula about 3 years ago - 6 comments

#21 - update gaff.itp gaff2.itp

Pull Request - State: closed - Opened by xiki-tempula about 3 years ago - 5 comments

#20 - Atomic number set to 0

Issue - State: closed - Opened by xiki-tempula about 3 years ago - 6 comments

#19 - Add support for HMR

Issue - State: open - Opened by xiki-tempula about 3 years ago - 7 comments

#18 - About the rotation of the methyl group

Issue - State: closed - Opened by xiki-tempula about 3 years ago - 5 comments

#17 - Missing f in the error message

Pull Request - State: closed - Opened by xiki-tempula about 3 years ago

#16 - About the numbering after ~

Issue - State: open - Opened by xiki-tempula about 3 years ago - 4 comments

#15 - Support for large scale screening

Issue - State: closed - Opened by xiki-tempula about 3 years ago - 1 comment

#14 - Add support for gaff2

Pull Request - State: closed - Opened by xiki-tempula over 3 years ago - 5 comments

#13 - Gaussian reads CM5 charge during hessian calculation

Issue - State: closed - Opened by xiki-tempula over 3 years ago

#12 - Add the support for ORCA

Pull Request - State: closed - Opened by xiki-tempula over 3 years ago - 9 comments

#11 - Questions with regard to the bond with the next neighbor is part of a ring

Issue - State: closed - Opened by xiki-tempula over 3 years ago - 5 comments

#10 - Include gaff2 in the lennard_jones

Issue - State: closed - Opened by xiki-tempula over 3 years ago - 4 comments

#9 - Dependency on pycolt

Issue - State: closed - Opened by xiki-tempula over 3 years ago - 2 comments

#8 - The default n_excl

Issue - State: closed - Opened by xiki-tempula over 3 years ago - 3 comments

#7 - Remove the numpy from the install-requires

Issue - State: closed - Opened by xiki-tempula over 3 years ago - 1 comment

#6 - py36 is no longer supported

Issue - State: closed - Opened by xiki-tempula over 3 years ago - 3 comments

#5 - Help with using Qforce

Issue - State: closed - Opened by xiki-tempula over 3 years ago - 2 comments

#4 - Julian opt

Pull Request - State: closed - Opened by jCodingStuff over 3 years ago - 1 comment

#3 - About using ORCA as QM engine

Issue - State: closed - Opened by xiki-tempula over 3 years ago - 29 comments

#2 - Julian vector

Pull Request - State: closed - Opened by jCodingStuff over 3 years ago - 2 comments

#1 - Failed installation on Mac OS 11.5.2

Issue - State: closed - Opened by jCodingStuff over 3 years ago - 3 comments

GitHub / selimsami/qforce issues and pull requests