issues
search
fhh2626
/
BFEE2
binding free energy estimator 2
GNU General Public License v3.0
102
stars
32
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Protocol for protein:protein binding energy
#135
A-Frances
opened
3 weeks ago
1
membrane proteins
#134
amara86
opened
1 month ago
1
FATAL ERROR: CudaTileListKernel::buildTileLists, maximum shared memory allocation exceeded. Too many atoms in a patch
#133
cadduser
opened
3 months ago
0
Dev
#132
fhh2626
closed
3 months ago
0
After entering namd3 +p 10 +idlepoll +devices 0 000.1_eq.conf > 000.1_eq.log using bfee2, what can I do if the following problem occurs
#131
cadduser
opened
3 months ago
0
Alchemical calculations for charged ligands
#130
ballaneypranav
opened
3 months ago
1
Unable to open extended system file
#129
kehan777
closed
4 months ago
1
ERROR in Post-treatment
#128
STM32F103C8T6
opened
4 months ago
2
Supplementary Data acquisition
#127
ljh433
closed
4 months ago
4
sh: 15: hash: Illegal option -t
#126
ljh433
closed
4 months ago
2
Update environment
#125
Tinkbian
closed
4 months ago
0
Tinkbian q6
#124
Tinkbian
closed
3 months ago
3
Update gui.py
#123
Tinkbian
closed
4 months ago
0
rebase
#122
fhh2626
closed
6 months ago
0
Mistakes with the tempetarute targets
#121
groponp
opened
6 months ago
4
What values Post-treatment takes from the .log files in alchemical analysis
#120
shradheyagupta
opened
8 months ago
1
Diffrence between FEP and BAR in post-treatment of alchemical calculation
#119
shradheyagupta
opened
8 months ago
1
colvars2.in does not exist!
#118
shradheyagupta
closed
8 months ago
1
FATAL ERROR: Periodic cell has become too small for original patch grid!
#117
shradheyagupta
closed
8 months ago
2
FATAL ERROR: redistrib lone pair forces: no Lphost exists for LP 15891
#116
shradheyagupta
opened
9 months ago
3
FATAL ERROR: CUDA error in ComputeBondedCUDA
#115
shradheyagupta
closed
9 months ago
1
How to resume the NAMD alchemical route binding energy calculations.
#114
shradheyagupta
opened
9 months ago
4
version 2.5.0 updates
#113
fhh2626
closed
9 months ago
0
rebase
#112
fhh2626
closed
9 months ago
0
Which parameter files to include in BFEE2?
#111
th-of
closed
9 months ago
0
Can a small DNA fragment be considered a ligand in BFEE
#110
yasirmamun2088
opened
1 year ago
5
error when distributing on PyPI
#109
fhh2626
closed
1 year ago
3
update version to 2.4.1
#108
fhh2626
closed
1 year ago
0
Update configTemplate.py
#107
fhh2626
closed
1 year ago
0
BFEE2Gui window Error after Procedure 1, Step 6
#106
mglgc
closed
1 year ago
15
Error with BFEE2Gui Generate Inputs button
#105
mglgc
closed
1 year ago
3
merge dev to main
#104
fhh2626
closed
1 year ago
0
Error in Step 007 `Jacobi`
#103
groponp
closed
1 year ago
9
Use python module
#102
groponp
opened
1 year ago
1
rebase main
#101
fhh2626
closed
1 year ago
0
Add SOL residue name to water selection for Gromacs
#100
ndonyapour
closed
1 year ago
1
Problem with box size
#99
groponp
opened
1 year ago
2
Question: update centers
#98
ReneHamburger1993
closed
1 year ago
3
GROMACS: Use Parrinello-Rahman barostat
#97
HanatoK
closed
1 year ago
14
Unknown error! Could not convert string "if" to float64 at row 0, colum 1
#96
Tangbbmc
opened
1 year ago
10
Installation of BFEE2 with conda failed.
#95
Tangbbmc
closed
1 year ago
2
version 2.3.2
#94
fhh2626
closed
1 year ago
0
forceconstant values for free energy calculations
#93
ndonyapour
closed
1 year ago
4
Asking BFEE2
#92
purnawanpp
closed
1 year ago
2
How make stratification?
#91
groponp
opened
1 year ago
2
rebase
#90
fhh2626
closed
1 year ago
0
Dev
#89
fhh2626
closed
1 year ago
0
AssertionError in PostTreatment - gromacs run
#88
gokulalgates
closed
1 year ago
2
OPLS Implementation?
#87
Parker-Fl
closed
1 year ago
2
NAMD 3.0
#86
bhavranek
opened
2 years ago
2
Next