acellera/htmd-data issues and pull requests

#46 - New release

Pull Request - State: closed - Opened by stefdoerr about 5 years ago

#46 - New release

Pull Request - State: closed - Opened by stefdoerr about 5 years ago

#45 - Parameterize: update the arguments and add a citation

Pull Request - State: closed - Opened by raimis about 5 years ago - 1 comment

#45 - Parameterize: update the arguments and add a citation

Pull Request - State: closed - Opened by raimis about 5 years ago - 1 comment

#44 - QM: basis set substitution (fix #526)

Pull Request - State: closed - Opened by raimis over 5 years ago - 1 comment

#44 - QM: basis set substitution (fix #526)

Pull Request - State: closed - Opened by raimis over 5 years ago - 1 comment

#43 - added test for tiny waterbox system

Pull Request - State: closed - Opened by stefdoerr over 5 years ago

#43 - added test for tiny waterbox system

Pull Request - State: closed - Opened by stefdoerr over 5 years ago

#42 - Acemd3engineupdate2

Pull Request - State: closed - Opened by stefdoerr over 5 years ago

#42 - Acemd3engineupdate2

Pull Request - State: closed - Opened by stefdoerr over 5 years ago

#41 - ACEMD3 engine update test data

Pull Request - State: closed - Opened by stefdoerr over 5 years ago - 1 comment

#41 - ACEMD3 engine update test data

Pull Request - State: closed - Opened by stefdoerr over 5 years ago - 1 comment

#40 - Parameterize: Truncate decimals of diagnostic energies

Pull Request - State: closed - Opened by stefdoerr over 5 years ago

#40 - Parameterize: Truncate decimals of diagnostic energies

Pull Request - State: closed - Opened by stefdoerr over 5 years ago

#39 - updated tests for charmm 36 jul18

Pull Request - State: closed - Opened by stefdoerr over 5 years ago
Labels: enhancement

#39 - updated tests for charmm 36 jul18

Pull Request - State: closed - Opened by stefdoerr over 5 years ago
Labels: enhancement

#38 - Revert "Charmm36jul18"

Pull Request - State: closed - Opened by j3mdamas over 5 years ago

#38 - Revert "Charmm36jul18"

Pull Request - State: closed - Opened by j3mdamas over 5 years ago

#37 - Charmm36jul18

Pull Request - State: closed - Opened by stefdoerr over 5 years ago - 1 comment

#37 - Charmm36jul18

Pull Request - State: closed - Opened by stefdoerr over 5 years ago - 1 comment

#36 - Fix phosphate atom and bond types

Pull Request - State: closed - Opened by raimis almost 6 years ago

#36 - Fix phosphate atom and bond types

Pull Request - State: closed - Opened by raimis almost 6 years ago

#35 - HTMD/Moleculekit split data changes

Pull Request - State: closed - Opened by stefdoerr almost 6 years ago

#35 - HTMD/Moleculekit split data changes

Pull Request - State: closed - Opened by stefdoerr almost 6 years ago

#34 - updated tests for new fitting procedure

Pull Request - State: closed - Opened by stefdoerr almost 6 years ago

#34 - updated tests for new fitting procedure

Pull Request - State: closed - Opened by stefdoerr almost 6 years ago

#33 - updated all tests to changes in the dihedral bounds and minimizer PR

Pull Request - State: closed - Opened by stefdoerr almost 6 years ago

#33 - updated all tests to changes in the dihedral bounds and minimizer PR

Pull Request - State: closed - Opened by stefdoerr almost 6 years ago

#32 - tests for new voxel atomtyper

Pull Request - State: closed - Opened by josejimenezluna about 6 years ago

#32 - tests for new voxel atomtyper

Pull Request - State: closed - Opened by josejimenezluna about 6 years ago

#31 - new data for fix_parametersoutdir

Pull Request - State: closed - Opened by j3mdamas about 6 years ago

#31 - new data for fix_parametersoutdir

Pull Request - State: closed - Opened by j3mdamas about 6 years ago

#30 - Refactor dihedral scanning, fitting, and plotting

Pull Request - State: closed - Opened by raimis about 6 years ago - 1 comment

#30 - Refactor dihedral scanning, fitting, and plotting

Pull Request - State: closed - Opened by raimis about 6 years ago - 1 comment

#29 - fixed tests for min distances

Pull Request - State: closed - Opened by stefdoerr about 6 years ago

#29 - fixed tests for min distances

Pull Request - State: closed - Opened by stefdoerr about 6 years ago

#28 - drop force constants again

Pull Request - State: closed - Opened by stefdoerr about 6 years ago - 1 comment

#28 - drop force constants again

Pull Request - State: closed - Opened by stefdoerr about 6 years ago - 1 comment

#27 - updated test

Pull Request - State: closed - Opened by stefdoerr about 6 years ago

#27 - updated test

Pull Request - State: closed - Opened by stefdoerr about 6 years ago

#26 - updated the test files

Pull Request - State: closed - Opened by stefdoerr about 6 years ago

#26 - updated the test files

Pull Request - State: closed - Opened by stefdoerr about 6 years ago

#25 - updated test data for droplowdihforceconst

Pull Request - State: closed - Opened by stefdoerr about 6 years ago - 4 comments

#25 - updated test data for droplowdihforceconst

Pull Request - State: closed - Opened by stefdoerr about 6 years ago - 4 comments

#24 - Fix NNP (a.k.a. QMML)

Pull Request - State: closed - Opened by raimis about 6 years ago - 7 comments

#24 - Fix NNP (a.k.a. QMML)

Pull Request - State: closed - Opened by raimis about 6 years ago - 7 comments

#23 - Fit initial charge with Gasteiger

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

#23 - Fit initial charge with Gasteiger

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

#22 - Enable to set the number of random searches

Pull Request - State: closed - Opened by raimis about 6 years ago - 2 comments

#22 - Enable to set the number of random searches

Pull Request - State: closed - Opened by raimis about 6 years ago - 2 comments

#21 - Revise RESP implementation

Pull Request - State: closed - Opened by raimis about 6 years ago - 1 comment

#21 - Revise RESP implementation

Pull Request - State: closed - Opened by raimis about 6 years ago - 1 comment

#20 - Nloptdata

Pull Request - State: closed - Opened by stefdoerr about 6 years ago

#20 - Nloptdata

Pull Request - State: closed - Opened by stefdoerr about 6 years ago

#19 - Enable AM1-BCC

Pull Request - State: closed - Opened by raimis about 6 years ago

#19 - Enable AM1-BCC

Pull Request - State: closed - Opened by raimis about 6 years ago

#18 - updated tests for bound change in dihedral fitting

Pull Request - State: closed - Opened by stefdoerr about 6 years ago

#18 - updated tests for bound change in dihedral fitting

Pull Request - State: closed - Opened by stefdoerr about 6 years ago

#17 - test data for align

Pull Request - State: closed - Opened by stefdoerr about 6 years ago

#17 - test data for align

Pull Request - State: closed - Opened by stefdoerr about 6 years ago

#16 - test files for mm pr updated

Pull Request - State: closed - Opened by stefdoerr about 6 years ago

#16 - test files for mm pr updated

Pull Request - State: closed - Opened by stefdoerr about 6 years ago

#15 - Treat SVG files as binaries

Pull Request - State: closed - Opened by raimis about 6 years ago

#15 - Treat SVG files as binaries

Pull Request - State: closed - Opened by raimis about 6 years ago

#14 - Mmtest

Pull Request - State: closed - Opened by stefdoerr about 6 years ago

#14 - Mmtest

Pull Request - State: closed - Opened by stefdoerr about 6 years ago

#13 - Faster and more robust dihedral fitting procedure

Pull Request - State: closed - Opened by raimis about 6 years ago

#13 - Faster and more robust dihedral fitting procedure

Pull Request - State: closed - Opened by raimis about 6 years ago

#12 - Fix no dihed

Pull Request - State: closed - Opened by raimis over 6 years ago

#12 - Fix no dihed

Pull Request - State: closed - Opened by raimis over 6 years ago

#11 - Fix unique

Pull Request - State: closed - Opened by raimis over 6 years ago

#11 - Fix unique

Pull Request - State: closed - Opened by raimis over 6 years ago

#10 - Fix molecule and atom renaming

Pull Request - State: closed - Opened by raimis over 6 years ago

#10 - Fix molecule and atom renaming

Pull Request - State: closed - Opened by raimis over 6 years ago

#9 - Fixfftype data

Pull Request - State: closed - Opened by j3mdamas over 6 years ago

#9 - Fixfftype data

Pull Request - State: closed - Opened by j3mdamas over 6 years ago

#8 - Add benzamidine_gasteiger test

Pull Request - State: closed - Opened by raimis over 6 years ago - 2 comments

#8 - Add benzamidine_gasteiger test

Pull Request - State: closed - Opened by raimis over 6 years ago - 2 comments

#7 - dialanine files for new tests

Pull Request - State: closed - Opened by stefdoerr over 6 years ago

#7 - dialanine files for new tests

Pull Request - State: closed - Opened by stefdoerr over 6 years ago

#6 - Fixfrcmodwriter

Pull Request - State: closed - Opened by j3mdamas over 6 years ago

#6 - Fixfrcmodwriter

Pull Request - State: closed - Opened by j3mdamas over 6 years ago

#5 - Newacemd

Pull Request - State: closed - Opened by j3mdamas over 6 years ago

#5 - Newacemd

Pull Request - State: closed - Opened by j3mdamas over 6 years ago

#4 - fixed filtered.pdb file which had wrong aligned name columns

Pull Request - State: closed - Opened by stefdoerr over 6 years ago - 1 comment

#3 - fixes benzamidine svg

Pull Request - State: closed - Opened by j3mdamas over 6 years ago

#2 - update htmd-data for smallmol unittests

Pull Request - State: closed - Opened by j3mdamas over 6 years ago

#1 - update htmd-data for smallmol

Pull Request - State: closed - Opened by j3mdamas over 6 years ago

GitHub / acellera/htmd-data issues and pull requests