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choderalab
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enhanced-sampling-tmem175
Repository for running and assessing enhanced sampling simulations of TMEM175
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Add pulling sims
#7
apayne97
closed
1 year ago
0
Add rmsd restraint
#6
apayne97
closed
2 years ago
0
add ability to add restraints to the starting state so that we don't explore regions of conformational space far away from either state
#5
apayne97
closed
2 years ago
2
Run new metadynamics simulations
#4
apayne97
opened
2 years ago
0
add ability to use different idx for RMSD calculation
#3
apayne97
closed
2 years ago
1
Figure out how to add CA-CA restraints to drive equilibrated systems to positions from eBDims
#2
apayne97
opened
2 years ago
4
add ability to save metadynamics CV and free energy
#1
apayne97
closed
2 years ago
2