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bharurn
/
mimicpy
Python based tools for preparing MiMiC QM/MM simulations
GNU General Public License v3.0
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prepqm input incombatible with pandas >2.0.0
#40
FloSeu
opened
1 month ago
1
Fixes #37
#39
bharurn
closed
3 years ago
0
Fix vmd and pymol mock in tests
#38
fschackert
opened
3 years ago
0
Move checks for mdp file to new subcommand
#37
fschackert
closed
3 years ago
0
Read cpmd
#36
bharurn
closed
3 years ago
5
Vmd fix
#35
bharurn
closed
3 years ago
0
VMD topology issue
#34
bharurn
closed
3 years ago
0
Pdb writer
#33
bharurn
closed
3 years ago
0
Mol viz setup
#32
bharurn
closed
3 years ago
0
Refac 2
#31
fschackert
closed
3 years ago
0
No attribute for any function in mimicpy ?
#30
qduez
closed
3 years ago
1
Refactoring (First iteration ;-)
#29
fschackert
closed
3 years ago
0
Fixing Topology
#28
bharurn
closed
3 years ago
0
Tests
#27
bharurn
closed
3 years ago
0
Read MDP file in prepare.getInp()
#26
bharurn
closed
3 years ago
0
Reading CPMD input script not working
#25
bharurn
closed
3 years ago
0
Refract
#24
bharurn
closed
4 years ago
0
CPMD Overlaps to PDB/GRO
#23
fschackert
closed
3 years ago
1
Selection fixes
#22
bharurn
closed
4 years ago
3
Xdr format
#21
bharurn
closed
4 years ago
0
Change MPT format to XDR
#20
bharurn
closed
4 years ago
0
Top reader
#19
bharurn
closed
4 years ago
0
Buffer chunk size
#18
fschackert
closed
4 years ago
1
Nonunique molnames
#17
fschackert
closed
4 years ago
0
Resid in mpt reader
#16
fschackert
closed
4 years ago
0
New communication mechanism
#15
bharurn
closed
4 years ago
1
Mpt expand
#14
bharurn
closed
4 years ago
0
Expanding MPT for GRO selection too slow
#13
bharurn
closed
4 years ago
0
Gro reader
#12
bharurn
closed
4 years ago
0
Read mdp from file
#11
fschackert
closed
4 years ago
0
Exception when Atom not in Atomtypes
#10
fschackert
closed
4 years ago
0
Non-unique Molecule Names in Gromacs Topology
#8
fschackert
closed
4 years ago
1
Efficient GRO reader
#7
bharurn
closed
4 years ago
0
VMD Integration
#6
bharurn
closed
4 years ago
0
New MPT format and PyMol Intergration
#5
bharurn
closed
4 years ago
0
Logger Closing Stdout
#4
bharurn
closed
4 years ago
0
Add Comments
#3
bharurn
closed
4 years ago
0
Efficient MPT Reader
#2
bharurn
closed
4 years ago
0
Create LICENSE
#1
bharurn
closed
4 years ago
0