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choderalab
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TrustButVerify
Unit Tests for Protein Force Fields
GNU General Public License v2.0
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Cleanup, deleted special case for water
#17
kyleabeauchamp
closed
9 years ago
0
Updated parameters
#16
juliebehr
closed
9 years ago
0
Remove NonbondedStateDataReporter
#15
juliebehr
closed
9 years ago
0
Liquids
#14
juliebehr
closed
9 years ago
0
Removed get_platform()
#13
juliebehr
closed
9 years ago
0
Updates
#12
juliebehr
closed
9 years ago
0
Now using OpenEye instead of rdkit
#11
juliebehr
closed
9 years ago
0
use detectEquilibration to determine length of production
#10
juliebehr
closed
10 years ago
0
Discussing storage formats
#9
jchodera
opened
10 years ago
12
Modified output frequency
#8
juliebehr
closed
10 years ago
0
Liquid mixture discussion: Simulation procedures
#7
jchodera
opened
10 years ago
19
Modified output frequency
#6
juliebehr
closed
10 years ago
0
Check for file before writing
#5
juliebehr
closed
10 years ago
1
Production level number of steps
#4
juliebehr
closed
10 years ago
0
Liquids
#3
juliebehr
closed
10 years ago
0
generalized which force is nonbonded
#2
juliebehr
closed
10 years ago
0
subdirectories for output files; saving .pdb and .xml
#1
juliebehr
closed
10 years ago
0