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prody
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coMD
This package runs collective molecular dynamics simulations, where collective motions from anisotropic network model normal mode analysis drive all-atom dynamics through targeted molecular dynamics simulations and energy minimization
http://prody.csb.pitt.edu/comd/
MIT License
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bug fix
#28
jamesmkrieger
closed
6 years ago
0
finished GPU part
#27
jamesmkrieger
closed
6 years ago
0
bug fixes on automatic GPU selection
#26
jamesmkrieger
closed
6 years ago
0
Can now use multiple GPUs
#25
jamesmkrieger
closed
6 years ago
0
Added handling of min_length and tmd_len as floats
#24
jamesmkrieger
closed
6 years ago
0
Bug fix for acceptance
#23
jamesmkrieger
closed
6 years ago
0
Minor changes
#22
ajimoreno
closed
6 years ago
0
Can now run multiple trajectories and handle errors
#21
ajimoreno
closed
6 years ago
0
bug fix
#20
jamesmkrieger
closed
6 years ago
0
Small changes
#19
jamesmkrieger
closed
6 years ago
0
made it only write out 1 frame per cycle
#18
jamesmkrieger
closed
6 years ago
0
added step cutoff as a user parameter
#17
jamesmkrieger
closed
6 years ago
0
-
#16
jamesmkrieger
closed
6 years ago
0
Added scipion part
#15
ajimoreno
closed
6 years ago
0
Working for inputting cycle number and deviation
#14
ajimoreno
closed
6 years ago
0
Defaulted num_cores to CPU count of the machine
#13
jamesmkrieger
closed
6 years ago
0
-
#12
ajimoreno
closed
6 years ago
0
Minor changes
#11
jamesmkrieger
closed
6 years ago
0
Working version!!!!!
#10
jamesmkrieger
closed
6 years ago
0
Updated top and par files, and sorted out commandline args
#9
jamesmkrieger
closed
6 years ago
0
Removed not working lines for commandline args
#8
ajimoreno
closed
6 years ago
0
Started the part for taking commandline args and made it run 1 random walk not 2
#7
jamesmkrieger
closed
6 years ago
0
Fixed to have 0 in file names before cycles and start cycles at 1
#6
jamesmkrieger
closed
6 years ago
0
Hard-coded retry and made the option for run_now instead
#5
jamesmkrieger
closed
6 years ago
0
Added arguments for dcd filenames
#4
jamesmkrieger
closed
6 years ago
0
Another place where there needed to be multiple minimization logs
#3
jamesmkrieger
closed
6 years ago
2
Switched from psfgen to autopsf for better handling of multiple chains
#2
jamesmkrieger
closed
6 years ago
2
Help on coMD
#1
rakeshr10
closed
6 years ago
4
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