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PodewitzLab
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PyConSolv
GNU General Public License v3.0
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Issue with restraining multiple non-covalently bound fragments
#72
Lapsis-glitch
opened
2 months ago
1
Numpy 2 compatibility
#71
Lapsis-glitch
opened
2 months ago
1
Cluster analysis leads to an error
#70
maberl1
opened
2 months ago
0
Memory for Orca jobs
#69
tanoury1
opened
3 months ago
1
Cannot save custom solvents
#68
tanoury1
opened
3 months ago
1
KeyError when more than 4 characters to a atom type and number
#67
tanoury1
opened
3 months ago
1
Add more clustering options
#66
Lapsis-glitch
opened
6 months ago
0
64 cartesian coordinate swapping on last line of fakechkfchk
#65
Lapsis-glitch
closed
7 months ago
0
Cartesian coordinate swapping on last line of fakechk.fchk
#64
flblanc
closed
7 months ago
4
Updated version to 1.6.3
#63
Lapsis-glitch
closed
7 months ago
1
Setting up a default restrained sim
#62
maberl1
closed
7 months ago
3
3D visualization of molecules in interactive display
#61
Lapsis-glitch
opened
9 months ago
0
1.0.6.2
#60
Lapsis-glitch
closed
9 months ago
0
Expose rt settings for potentials
#59
Lapsis-glitch
closed
9 months ago
0
1.0.6
#58
Lapsis-glitch
closed
9 months ago
0
53 running md simulations for transition states
#57
Lapsis-glitch
closed
9 months ago
0
Fixed issue with LIG.mol2 being created incorrectly
#56
Lapsis-glitch
closed
9 months ago
0
Error is writing LIG.mol2 file during MCPB step.
#55
tanoury1
closed
9 months ago
6
1.0.5
#54
Lapsis-glitch
closed
9 months ago
0
Running MD simulations for transition states
#53
Lapsis-glitch
closed
9 months ago
1
Using PyConSolv for QM/MM jobs
#52
tanoury1
closed
8 months ago
7
BNZ & CL4
#51
maberl1
closed
10 months ago
1
Qmmm evaluation
#50
Lapsis-glitch
closed
10 months ago
0
1.0.4
#49
Lapsis-glitch
closed
10 months ago
0
Updated version to 1.0.3.2
#48
Lapsis-glitch
closed
10 months ago
0
Substructure parametrization
#47
Lapsis-glitch
opened
10 months ago
0
MCPB error when prepare 68Ga-DOTATATE
#46
AzraelXu
closed
8 months ago
6
FileNotFoundError with orca_freq.molden.chg
#45
Foly93
closed
10 months ago
7
Topology errors with v 1.0.3.1
#44
tanoury1
closed
10 months ago
3
1.0.3
#43
Lapsis-glitch
closed
1 year ago
0
36 both molecules of a dimer not included
#42
Lapsis-glitch
closed
1 year ago
0
32 specify box size
#41
Lapsis-glitch
closed
1 year ago
0
Critical issue with Metals
#40
Lapsis-glitch
closed
1 year ago
2
Added parmed to requirements.txt
#39
Lapsis-glitch
closed
1 year ago
0
parmed seems to able be a required package but it not part of requirements.txt
#38
avanteijlingen
closed
1 year ago
2
Display first solvation shell
#37
Lapsis-glitch
opened
1 year ago
0
Both molecules of a dimer not included in LIG_solv.* and LIG_dry.*
#36
tanoury1
closed
1 year ago
4
Solute-Solvent interactions
#35
Lapsis-glitch
opened
1 year ago
0
Run in headless mode
#34
Lapsis-glitch
opened
1 year ago
0
QM/MM interface
#33
Lapsis-glitch
closed
10 months ago
1
Specify box size
#32
Lapsis-glitch
closed
1 year ago
1
Allow parametrization without prior geometry optimization
#31
PodewitzLab
closed
1 year ago
1
Issue when trying to use counterions
#30
Lapsis-glitch
closed
1 year ago
2
An Error for a metal free compound
#29
ichxw
closed
1 year ago
2
Small molecule fix
#28
Lapsis-glitch
closed
1 year ago
0
Solvent model water
#27
PodewitzLab
closed
1 year ago
1
Gromacs
#26
Lapsis-glitch
closed
1 year ago
0
PyConSolv
#25
PodewitzLab
closed
1 year ago
1
Bond not detected
#24
Lapsis-glitch
closed
1 year ago
3
Add support for GROMACS
#23
Lapsis-glitch
closed
1 year ago
1
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