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GunnerLab
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Stable-MCCE
Stable version of MCCE.
MIT License
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Updating Chun codes to minimize needs that require user writing permission as to faciliate test cases.
#301
delcck
opened
2 months ago
0
mcce version installed via conda
#300
mbatgh
opened
2 months ago
4
Implement torsion energy with old fomular
#299
newbooks
closed
2 months ago
1
Issue#296
#298
newbooks
closed
3 months ago
0
Issue#288
#297
newbooks
closed
3 months ago
0
PBE solver interface template
#296
newbooks
closed
3 months ago
0
closes #294
#295
newbooks
closed
3 months ago
0
Step 4 reading error on new step 3 output
#294
newbooks
closed
3 months ago
0
feat: Add ms_crg_analysis.py to bin/.
#293
CatChenal
closed
3 months ago
0
Add ms_crg_analysis.py to bin/
#292
CatChenal
closed
3 months ago
0
fix: Indentation error, also docstr.
#291
CatChenal
closed
3 months ago
0
Fix ms_analysis.py
#290
CatChenal
closed
3 months ago
0
Make MCCE4 Wiki layout
#289
newbooks
closed
3 months ago
1
Add option to calculate RXN0 on the fly
#288
newbooks
closed
3 months ago
0
Methanol labelled as terminal residue
#287
CatChenal
opened
4 months ago
0
Issue#259
#286
newbooks
closed
4 months ago
0
fix: Remove quotes around "mcce" so that args.e is used in step1.py.
#285
CatChenal
closed
5 months ago
0
step1.py cannot use `-e` option
#284
CatChenal
closed
5 months ago
0
Packaged Stable-MCCE is missing required 'scipy'
#283
CatChenal
opened
5 months ago
0
Delphi failure
#282
varnold2
opened
6 months ago
7
Scipy needed
#281
CatChenal
closed
6 months ago
1
Remove .keys() where uncessary.
#280
CatChenal
closed
7 months ago
0
Fix typos
#279
CatChenal
closed
7 months ago
0
feat: Add Charge_Microstate class and ancillary functions to ms_analy…
#278
CatChenal
closed
7 months ago
0
Add Charge_Microstate class and ancillary functions to ms_analyis.py
#277
CatChenal
closed
7 months ago
0
feat: Add sort_microstates method to MSout class.
#276
CatChenal
closed
7 months ago
0
Add sort_microstates method to ms_analysis.MSOut class
#275
CatChenal
closed
7 months ago
0
docs: Update docstring in ms_analysis.MSout.get_sampled_ms
#274
CatChenal
closed
7 months ago
0
Fix function docstring
#273
CatChenal
closed
7 months ago
0
ERROR: Mismatch GLU-1A0007_005 and GLU-1A0007_005-56844.898 in NTR01A0001_001.opp
#272
hatem-amer
opened
8 months ago
1
fix: MSout sampling method, random; leftover len fn.
#271
CatChenal
closed
8 months ago
0
Fix range high in sampling method of ms_analysis.MSout
#270
CatChenal
closed
8 months ago
0
fix: MSout.get_sampled_ms with "random" was sampling unique ms.
#269
CatChenal
closed
8 months ago
0
fix: Remove sorting from ms_analysis.MSout sampling method.
#268
CatChenal
closed
8 months ago
0
Remove sorting from MSout sampling method in Stable_MCCE/bin/ms_analysis.py
#267
CatChenal
closed
8 months ago
0
Fortran Error when installing, "$ make" returns "Error: CRAY POINTER attribute conflicts with DIMENSION attribute in ...."
#266
hs280
opened
8 months ago
4
fix: Fix refs to previous Microstates and MS attributes.
#265
CatChenal
closed
9 months ago
0
Bugs in revised ms_analysis.py
#264
CatChenal
closed
9 months ago
0
feat: Implement sort for Microstate and sampling for MSout.
#263
CatChenal
closed
9 months ago
0
Integrate "good to keep" class methods from mcce_dev/src/ms_sampling_to_pdbs.py into Stable_MCCE/bin/ms_analysis.py
#262
CatChenal
closed
9 months ago
0
Allow non-standard head3.lst path in ms_analysis.py
#261
CatChenal
closed
9 months ago
0
ms_analysis.py tweak to allow for different head3.lst path
#260
CatChenal
closed
9 months ago
2
New step3.py design
#259
newbooks
closed
3 months ago
0
closes #257
#258
newbooks
closed
10 months ago
0
fitpka.py returned popt not defined error when fitting ACL titration curve
#257
newbooks
closed
10 months ago
0
Use context manager for all Open statements
#256
CatChenal
opened
11 months ago
2
chore: Update .gitignore with additional exclusions.
#255
CatChenal
closed
11 months ago
0
added testfmt.py
#254
newbooks
closed
11 months ago
0
Issue#252
#253
newbooks
closed
1 year ago
0
vdw_pw.py writing opp files too slow
#252
newbooks
closed
1 year ago
0
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