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Amber-MD
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pytraj
Python interface of cpptraj
https://amber-md.github.io/pytraj
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write_traj problem when selecting a mask and specific frames
#1616
krlitros87
opened
1 year ago
1
Mask selection on topology causes memory leak
#1615
tonyyzy
closed
1 year ago
4
pytraj.pca error
#1614
gayatripanda5
closed
9 months ago
1
Having a new error. I tried some solutions but didn't work.
#1613
jafarhayat
opened
2 years ago
1
TypeError: no default __reduce__ due to non-trivial __cinit__ pmap/watershell
#1612
krlitros87
opened
2 years ago
6
WIP: multipucker
#1611
hainm
opened
2 years ago
8
Reading velocities and forces from trr file
#1610
gmonet
closed
2 years ago
5
autoimage too many open files
#1609
shalkya
closed
2 years ago
4
Several vulnerabilities in the C library which pytraj depends on. Could you help upgrade to patch versions?
#1607
JoeGardner000
opened
2 years ago
3
Error with derived trajectories
#1606
thepoole
opened
2 years ago
1
Energy analysis with PBSA
#1605
thepoole
closed
2 years ago
2
Error in output when writing to .rst7 file
#1604
sbkoby23
opened
2 years ago
9
'21': '12.2',
#1603
hainm
closed
2 years ago
0
warnings
#1602
hainm
closed
2 years ago
0
Reporting issue as installer requests
#1601
swettrj
opened
2 years ago
2
dihedralrms
#1600
hainm
opened
2 years ago
0
Add multipucker action
#1599
hainm
opened
2 years ago
2
Use positive index instead of negative to select data set in cluster test case
#1598
drroe
closed
2 years ago
1
Fix negative index for trajectory with 1 frame
#1597
hainm
closed
2 years ago
0
test pr
#1596
hainm
closed
2 years ago
0
https://github.com/Amber-MD/pytraj/issues/1581
#1595
hainm
closed
2 years ago
0
What does the data print out from command pt.matrix.dist(traj,'@CA') represent?
#1594
TianmingQu
closed
2 years ago
2
Using masks with numeric residues?
#1593
markperri
opened
2 years ago
15
Print out the PCs in PCA results
#1592
TianmingQu
closed
2 years ago
2
Not Compatible with Python >3.8?
#1591
hl2500
closed
2 years ago
8
A question about pytraj.align
#1588
1heman
closed
2 years ago
1
Atom mask selection not working for TrajectoryIterator
#1587
igorsdub
closed
2 years ago
2
mass-weighted PCA: Eigenvalue Dimension and Descending Order
#1586
igorsdub
closed
2 years ago
5
Create environment.yml
#1585
hainm
closed
2 years ago
0
Convert dcd and pdb to .np and .parm7 file
#1582
TianmingQu
closed
2 years ago
23
darwin_major table in setup.py is likely outdated
#1581
hainm
closed
2 years ago
0
RMSD perres ignoring ions
#1580
d-beltran
opened
3 years ago
4
iterload trajectories with one frame don't support negative indexing
#1579
tuckerburgin
closed
2 years ago
2
search_neighbors
#1578
tienmng
closed
3 years ago
2
Fix randomizeions test
#1577
drroe
closed
3 years ago
1
H bonds analysis
#1576
IsmaheneMesbah
closed
2 years ago
3
Add ability to set RNG in tests
#1575
drroe
closed
3 years ago
1
Error when search for Hbonds
#1574
IsmaheneMesbah
closed
3 years ago
2
Update wurlitzer.py
#1573
hainm
closed
3 years ago
0
mindist stops working when called multiple times
#1572
hherce
closed
3 years ago
6
FYI and two questions/requests
#1571
hmayes
closed
3 years ago
5
Remove python 2 support
#1570
hainm
closed
3 years ago
0
Files left open with iterload
#1569
hmayes
closed
3 years ago
7
SuppressErrorMsg does not work properly
#1568
hainm
opened
3 years ago
0
pytraj somehow prints output with suppressed stdout and stderr?
#1567
tuckerburgin
closed
3 years ago
3
Nan in water coordinates after autoimage
#1566
briza81
closed
2 years ago
13
issue importing from source installation
#1565
patricklawton
closed
3 years ago
9
Iteration and selecting by distance
#1564
jyosa
closed
3 years ago
9
Follow https://github.com/Amber-MD/cpptraj/pull/870
#1563
hainm
closed
3 years ago
1
Unfinished implementation of some ptyraj.cluster methods?
#1562
bradakstx
opened
3 years ago
5
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