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smog-server
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OpenSMOG
OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.
MIT License
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streamline reporter routines
#90
Whitford
opened
1 month ago
0
allow for no XML to be provided
#89
Whitford
closed
1 month ago
2
How to do pulling simulations
#88
aminsagar
closed
1 month ago
7
update to enable new 8.1.1 bells and whistles
#87
Whitford
opened
2 months ago
2
add checks for repeating XML names
#86
Whitford
closed
1 month ago
3
checkpoint reporters
#85
Whitford
closed
3 weeks ago
1
run continues after setup_openmm fails
#84
Whitford
closed
3 weeks ago
1
clean up run
#83
Whitford
closed
3 weeks ago
1
default file names
#82
Whitford
closed
4 months ago
1
schema limitation
#81
Whitford
opened
8 months ago
1
Cannot set GPUindex in current OpenSMOG
#80
yangwang123
closed
11 months ago
2
issue with atom types with multiple identical molecules
#79
Whitford
closed
1 year ago
1
turn on PBC for bonded terms
#78
Whitford
closed
1 year ago
1
Support for COM-pull, many-particle potential, checkpoint at regular intervals
#77
digvijaylp
opened
1 year ago
7
Folding Pathway
#76
EBGU
closed
1 year ago
2
Nocontacts
#75
Whitford
closed
1 year ago
0
Nocontacts
#74
Whitford
closed
1 year ago
0
allow for contact-less models
#73
Whitford
closed
1 year ago
1
allow for contactless XML files
#72
Whitford
closed
1 year ago
1
Splash update
#71
Whitford
closed
1 year ago
0
don't add extra suffix
#70
Whitford
closed
1 year ago
1
should be able to set logfile name
#69
Whitford
closed
1 year ago
1
better handling of missing save folder
#68
Whitford
closed
1 year ago
1
use official version for opening message
#67
Whitford
closed
1 year ago
2
ambiguous path in log file
#66
Whitford
closed
1 year ago
1
create error if run called twice
#65
Whitford
closed
1 year ago
1
typo on comment about default value. As a result, documentation was …
#64
Whitford
closed
1 year ago
0
opensmog log may be misleading
#63
Whitford
closed
1 year ago
1
documentation error
#62
Whitford
closed
1 year ago
0
Update to use openmm7.7
#61
junioreif
closed
2 years ago
0
Verresolve
#60
junioreif
closed
2 years ago
0
ValueError: Energy is NaN
#59
chemlove
closed
2 years ago
2
Request for help in performing multi-basin model
#58
chemlove
closed
2 years ago
1
Feature updates1.1
#57
junioreif
closed
2 years ago
0
update comments for webpage
#56
Whitford
closed
1 year ago
0
improve XML error message
#55
Whitford
closed
2 years ago
1
have a help menu for usage of OpenSMOG
#54
Whitford
closed
2 years ago
1
issue error if setup_openmm not called
#53
Whitford
closed
2 years ago
1
possible mix-up of energy terms
#52
Whitford
closed
2 years ago
2
run for time, not steps
#51
Whitford
closed
1 year ago
2
binary reproducible trajectories
#50
Whitford
closed
1 year ago
2
shorter cutoffs in opensmog
#49
Whitford
closed
2 years ago
3
set up easy checkpointing
#48
Whitford
closed
2 years ago
2
PBC
#47
Whitford
closed
2 years ago
1
enable xtc writeout
#46
Whitford
closed
2 years ago
1
report performance
#45
Whitford
closed
2 years ago
1
buffer trajectories
#44
Whitford
opened
2 years ago
2
duplicated warning
#43
Whitford
closed
2 years ago
0
add minimization
#42
Whitford
closed
1 year ago
1
KeyError: 'Precision' error when running tutorial
#41
jknoel
closed
2 years ago
4
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