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shirtsgroup
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InterMol
Conversion tool for molecular simulations
MIT License
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Correcting error in gromacs [ nonbond_param ] header write.
#299
mrshirts
closed
7 years ago
0
Gromacs nonbonded parameters not being correctly written
#298
mrshirts
closed
7 years ago
1
Exclusion handling for 4 site water is not doing G->D correctly.
#297
mrshirts
opened
7 years ago
0
Fix bug preventing multiple dihedraltype creation
#296
ctk3b
closed
7 years ago
1
Dihedral9_vacuum gromacs to gromacs unit test now failing
#295
mrshirts
closed
7 years ago
1
no atom names in dms file
#294
Marcela51
opened
7 years ago
2
Add citation information
#293
ctk3b
closed
7 years ago
0
Add a note in the output to cite article
#292
mrshirts
closed
7 years ago
0
installing InterMol
#291
Marcela51
closed
7 years ago
7
error when converting gromacs to desmond
#290
Marcela51
closed
7 years ago
15
Energy comparison between Gromacs and Desmond
#289
Marcela51
closed
7 years ago
10
Improve error message for missing .itp file
#288
ctk3b
closed
7 years ago
0
Add additional case of dihedral wild cards in gromacs
#287
ctk3b
closed
7 years ago
0
Provide better error if gromacs .itp distributed with source are not found.
#286
mrshirts
closed
7 years ago
1
gromacs example created with CHARMM force fields only
#285
Marcela51
closed
7 years ago
1
pip install
#284
Marcela51
closed
7 years ago
4
Add option to specify test output directory
#283
ctk3b
closed
7 years ago
0
Fix bug preventing velocity writes in LAMMPS
#282
ctk3b
closed
7 years ago
0
Minor bug fixes in LAMMPS conversions
#281
ctk3b
closed
7 years ago
0
Read velocities from .gro files
#280
ctk3b
closed
7 years ago
0
Convert Charmm .psf file to Gromacs .top file
#279
MamtaMohan
closed
7 years ago
1
intermol.exceptions.GromacsError: Too few fields in [ bondtypes ]
#278
davidozog
opened
8 years ago
2
[WIP] Porting changes from develop
#277
ctk3b
closed
8 years ago
1
testing_tools.py references to lmp_style changed to lmp_settings
#276
mrshirts
closed
8 years ago
1
Not the ideal location for writing test output.
#275
mrshirts
closed
7 years ago
2
CI updates
#274
ctk3b
closed
8 years ago
0
Fix missing __init__.py
#273
ctk3b
closed
8 years ago
0
Big merge of addamber branch used for SAMPL5 validation back to master.
#272
mrshirts
closed
8 years ago
3
Added support for CHARMM and AMBER using PARMED
#271
mrshirts
closed
7 years ago
1
Incorrect Intermol Installation Folder
#270
KelechiO
closed
7 years ago
5
[WIP] Move desmond canonical functions over to forcetype
#269
ctk3b
closed
8 years ago
4
Print error message in summary
#268
ctk3b
closed
8 years ago
0
Remove `record_exception`
#267
ctk3b
closed
8 years ago
4
Minor fixes, removing fluff and organizing
#266
ctk3b
closed
8 years ago
0
Checking in the additions to call amber using ParmEd
#265
mrshirts
closed
8 years ago
0
Fix box size when writing LAMMPS.
#264
ctk3b
closed
8 years ago
0
[WIP] Adding amber support through ParmEd
#263
mrshirts
closed
8 years ago
3
ParmEd and intermol not playing well together; Gromacs saves as RB as default, which ParmEd doesn't like.
#262
mrshirts
closed
7 years ago
3
Fixing exclusion output in gromacs.
#261
mrshirts
closed
8 years ago
0
Debugging.
#260
ctk3b
closed
8 years ago
0
Conda install.
#259
ctk3b
closed
8 years ago
0
Fixed.
#258
ctk3b
closed
8 years ago
0
Conda install
#257
ctk3b
closed
8 years ago
0
Reading in HOH constraints with too many initial columns.
#256
mrshirts
opened
8 years ago
1
A number of fixes for a new desmond structure
#255
mrshirts
closed
8 years ago
0
Various fixes to run a new set of desmond files
#254
mrshirts
closed
8 years ago
1
Cleaning up constraints code + clarifying blockpositions.
#253
mrshirts
closed
8 years ago
0
Desmond unit test opportunity?
#252
ctk3b
opened
9 years ago
1
Explicitly increasing lammps precision.
#251
mrshirts
closed
9 years ago
1
[WIP] Migrate to forcetype attributes in place of force inheritance.
#250
ctk3b
closed
8 years ago
9
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