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UCL-CCS
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TIES
Topology Superimposition based on joint graph traversal
MIT License
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Huge tiime-consuming at pair.superimpose
#332
ytworks
opened
8 months ago
0
Stereoisomerism
#331
AlexW12344
opened
11 months ago
4
Charge assignments with antechamber
#330
AlexW12344
closed
1 year ago
3
use_element_in_superimposition
#329
AlexW12344
closed
1 year ago
3
TIES with OpenMM
#328
Oulfin
opened
1 year ago
3
New TIES with the updated install
#327
bieniekmateusz
closed
1 year ago
0
Prepping Thrombin to reproduce TIES paper
#326
AlexW12344
closed
1 year ago
4
Allowing multiple solutions to be returned in order to use weights for RMSD/overlap
#325
bieniekmateusz
closed
1 year ago
0
Odd topology with CDK2 l20-l21
#324
adw62
opened
1 year ago
9
Super impose ligands issue with oxazole,thiazole, and imidazole
#323
Oulfin
closed
1 year ago
4
ties_ana FEP method
#322
Oulfin
closed
1 year ago
1
Switching to mamba for CI: consistent with conda-forge
#321
bieniekmateusz
closed
1 year ago
0
Visualization, run single LAMBDA folder, and extension of simulations
#320
Oulfin
closed
1 year ago
2
Fluorination workflow no longer working
#319
adw62
closed
1 year ago
3
Speed/performance OpenMM with CDK2 example
#318
Oulfin
closed
1 year ago
7
OpenMM input details
#317
Oulfin
closed
1 year ago
2
Examples of Protein residue mutation?
#316
aminsagar
opened
1 year ago
4
mv examples
#315
adw62
closed
2 years ago
1
change testing dir in ci
#314
adw62
closed
2 years ago
3
update ties.cgf
#313
adw62
closed
2 years ago
0
remove dwave from setup
#312
adw62
closed
2 years ago
0
Remove Dwave
#311
adw62
closed
2 years ago
0
Add TIES_MD tests.
#310
adw62
opened
2 years ago
0
make md changes
#309
adw62
closed
2 years ago
1
update ties_md interface
#308
adw62
closed
2 years ago
0
fix issue NAMD estimators #296
#307
adw62
closed
2 years ago
0
HETERATOMS cause NAMD issues
#306
adw62
closed
2 years ago
3
Do not require renaming uniquely atoms to generate an alchemical .pdb file
#305
bieniekmateusz
closed
2 years ago
0
command line wrong alchemical indexes
#304
adw62
closed
2 years ago
7
leaprc.protein.ff19SB: not found
#303
adw62
closed
2 years ago
3
Spurious bonds since ParmED update
#302
adw62
closed
2 years ago
16
return max float of points less than 3
#301
adw62
closed
2 years ago
0
fix ion counting
#300
adw62
closed
2 years ago
4
pyqcprot N < 2
#299
adw62
closed
2 years ago
3
TIESMD API changes
#298
adw62
closed
2 years ago
0
MD Analysis mol2 files
#297
adw62
closed
2 years ago
5
NAMD estimators
#296
adw62
closed
2 years ago
0
Mached atom exception
#295
adw62
closed
2 years ago
3
update this branch
#294
adw62
closed
2 years ago
0
Using OpenMM for test cases and single point energy calculation in CI
#293
bieniekmateusz
closed
2 years ago
0
add prot charge into ion calc
#292
adw62
closed
2 years ago
0
Ambertools 22.0
#291
bieniekmateusz
closed
2 years ago
0
Merging the test cases + template for the website
#290
bieniekmateusz
closed
2 years ago
0
Constraint files for arbitrary water models
#289
adw62
closed
2 years ago
3
namd ver cmd bug fix
#288
adw62
closed
2 years ago
0
namd ver arg bug fix
#287
adw62
closed
2 years ago
0
Small tweaks for linux API
#286
adw62
closed
2 years ago
0
ties20 - ties_md code duplication
#285
bieniekmateusz
opened
3 years ago
0
Ligands prepped with Maestro
#284
adw62
closed
2 years ago
6
Use dihedral angles to distinguish between different stereochemistry
#283
bieniekmateusz
opened
3 years ago
6
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