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deGrootLab
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pmx
Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
GNU Lesser General Public License v3.0
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Add --no-mass-change flag to `atomMapping` script
#49
pbuslaev
opened
1 month ago
0
A small fix for #47
#48
pbuslaev
opened
1 month ago
0
Hydrogen mapping
#47
pbuslaev
opened
2 months ago
2
Changed scipy simps import due to API change
#46
pbuslaev
closed
3 months ago
2
Repartitioning dummy atom hydrogen mass
#45
DreamCykl
opened
7 months ago
3
add special ions
#44
Lyn-666
opened
7 months ago
0
charmm36mut force field failed with Fatal error: Atom type ON2 (residue TPO) not found in atomtype database
#43
Lyn-666
opened
8 months ago
2
How to interpret wplots?
#42
DreamCykl
opened
9 months ago
1
Convert to python 3
#41
aizvorski
opened
9 months ago
3
the calculation of transitions between ligands with different total charges
#40
hiro0426
opened
10 months ago
2
AttributeError: module 'configparser' has no attribute 'SafeConfigParser'. Did you mean: 'RawConfigParser'?
#39
JiangXu123
opened
11 months ago
3
Confusion in [ dihedrals ] section in hybrid topology
#38
wagleswapnil
opened
12 months ago
3
Is it possible to run non-equilibrium FEP from pre-equilibrated end points?
#37
DreamCykl
opened
1 year ago
2
Request to add branch
#36
woefulblock401
opened
1 year ago
0
Add NamedTempFile to support multiprocessing
#35
noahharrison64
closed
1 year ago
0
Controlling how many threads/cores are used when running PMX command line
#34
noahharrison64
closed
1 year ago
2
Using hydrogen mass repartitioning and non-equilibrium FEP.
#33
noahharrison64
closed
1 year ago
14
Why does PMX ligandHybrid fail for this specific ligand?
#32
noahharrison64
closed
1 year ago
2
Gromacs 4.6 with an alternative soft-core function
#31
noahharrison64
closed
1 year ago
8
Using pmx with parmed generated gromacs topologies
#30
aminsagar
closed
1 year ago
4
fixed infinite loop in read_dgdl_files
#29
tlhr
closed
1 year ago
0
Add setup_abfe and analyze_dhdl functionalities
#28
lmacaya
opened
2 years ago
0
Icolos
#27
jharrymoore
closed
2 years ago
0
develop branch - Multiple indentation errors
#26
mdpoleto
opened
2 years ago
0
FIX: old GIT (<1.7.2) does not know about `--count` flag
#25
foxtran
opened
2 years ago
0
Error in ligand_alchemy.py
#24
qqq12a
closed
2 years ago
2
Error with Zn atom
#23
almeida85
opened
2 years ago
1
IndexError: list index out of range
#22
biotech70
closed
2 years ago
2
correct merging of [ atomtypes ] when bondtypes are used within.
#21
zetadin
opened
2 years ago
0
Small typo in README.md
#20
h-mnzlr
closed
1 year ago
0
Error in atom.py
#19
etiur
opened
3 years ago
0
Python 3 error loading pickle
#18
cescgina
opened
3 years ago
0
Which license? LGPL or GPL?
#17
stain
opened
3 years ago
0
Fix output format issue
#16
xiaoyongzhu
closed
2 years ago
0
Fix issue when the input line is empty
#15
xiaoyongzhu
closed
3 years ago
1
Writing multifile topology fails to parse path
#14
bertadenes
closed
3 years ago
3
Cannot do mutation with certain reside
#13
xiki-tempula
closed
3 years ago
2
XDR velocity IO fix
#12
zetadin
closed
2 years ago
1
Dhdl bugfixes python3
#11
zetadin
closed
4 years ago
1
Xdr fixes
#10
zetadin
closed
5 years ago
1
adding support for piecewise linear lambda(t) to the develop branch
#9
zetadin
closed
5 years ago
3
option to generate whole DNA/RNA library
#8
matteoaldeghi
opened
6 years ago
0
add script to test ff libraries
#7
matteoaldeghi
opened
6 years ago
0
py3 compatibility
#6
matteoaldeghi
opened
6 years ago
2
ff libraries in develop are unchecked/untested (and likely problematic)
#5
matteoaldeghi
opened
6 years ago
1
bring develop up to date with master
#4
matteoaldeghi
closed
6 years ago
1
merge develop branch
#3
matteoaldeghi
closed
6 years ago
1
Proline mutations
#2
matteoaldeghi
closed
6 years ago
0
refactoring of analysis script
#1
matteoaldeghi
closed
6 years ago
0