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GunnerLab
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Stable-MCCE
Stable version of MCCE.
MIT License
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Issue#249
#251
newbooks
closed
1 year ago
0
Speed up delphi - in memory focusing
#250
newbooks
closed
1 year ago
1
vdw_pw performance issue and progress output
#249
newbooks
closed
1 year ago
0
pdbio.py should load the on-the-fly paramter in new.tpl
#248
newbooks
closed
1 year ago
0
issue#230 Update_topologyfiles_23-06-20
#247
granepura
closed
1 year ago
0
Update_topologyfiles_23-06-20
#246
granepura
closed
1 year ago
0
close #244
#245
newbooks
closed
1 year ago
0
vdw_pw.py needs to process new.tpl and print progress
#244
newbooks
closed
1 year ago
0
closes #242
#243
newbooks
closed
1 year ago
0
pdbio.py should load user_param as the last resort
#242
newbooks
closed
1 year ago
0
pdbio.py library loading run.prm prematurely
#241
newbooks
closed
1 year ago
1
Replace mcce2.5.1 with Stable-MCCE in run.prm
#240
newbooks
opened
1 year ago
0
Issue#227a
#239
newbooks
closed
1 year ago
0
Fatal error Step 3 - example 1dpx.pdb
#238
tkcaccia
closed
1 year ago
1
added support to step2_out.pdb format
#237
newbooks
closed
1 year ago
0
Revise orientation.py to support step2_out.pdb
#236
newbooks
closed
1 year ago
1
Issue#234
#235
newbooks
closed
1 year ago
0
HEC is currently treated as HEM, which results in SG ligant error
#234
newbooks
closed
1 year ago
0
Issue#232
#233
newbooks
closed
1 year ago
0
cyl.tpl SG connects to SG, this results in inter-side chain connectivity
#232
newbooks
closed
1 year ago
1
issue#230 update param_NBO & name.txt
#231
granepura
closed
1 year ago
0
Add NBO topology files
#230
granepura
closed
1 year ago
0
Issue#228
#229
granepura
closed
1 year ago
0
Add NBO parameters
#228
granepura
closed
1 year ago
0
Recalculate vdw in opp files using Python
#227
newbooks
closed
1 year ago
0
closes #225
#226
newbooks
closed
2 years ago
0
HIL sould only have one conformer (no HE2)
#225
newbooks
closed
2 years ago
0
Make step5.py calculate mfe at defined pH
#224
newbooks
closed
1 year ago
0
mcce gets 0 rxn from incomplete delphi log
#223
newbooks
closed
1 year ago
0
MCCE step3 says DONE in log file, but head3.lst is still updating
#222
granepura
closed
1 year ago
0
Change compilers to standard compiler,closes #220
#221
newbooks
closed
2 years ago
0
Master branch compiler should set to be gcc/gfortran
#220
newbooks
closed
2 years ago
0
fixed, close #218
#219
newbooks
closed
2 years ago
0
Annealing multiple temperature
#218
newbooks
closed
2 years ago
1
Microstates folder not created even when MS_OUT is set to true
#217
samberry19
closed
1 year ago
1
step6.py crashes but mcce with custom run.prm runs
#216
newbooks
closed
1 year ago
0
MCCE Step3.py says done but progress.log is still running
#215
granepura
closed
1 year ago
0
MCEE Conda Version - 00always_needed.tpl - Missing Data SWAP
#214
granepura
closed
1 year ago
0
Errors Outputs - PSII runs
#213
granepura
closed
1 year ago
0
fixed, closes #211
#212
newbooks
closed
2 years ago
0
Energy calculation is temperature dependent, why?
#211
newbooks
closed
2 years ago
0
Simplify compile instruction and define minimumm requirement
#210
newbooks
closed
1 year ago
0
<STI_update>
#209
judywei2333
closed
3 years ago
0
improved diff_mc.py, closes #207
#208
newbooks
closed
3 years ago
0
Make diff_mc.py handle files with different number of lines
#207
newbooks
closed
3 years ago
0
fix ntg.ftpl name
#206
newbooks
closed
3 years ago
0
closes #204
#205
newbooks
closed
3 years ago
0
Fix missing last item in fort38_distance.py and matching unpaired lines in diff_mc.py
#204
newbooks
closed
3 years ago
0
updated tools to include mostocc.py
#203
newbooks
closed
3 years ago
0
Documentation on mostocc.py
#202
newbooks
closed
3 years ago
0
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