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jewettaij
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moltemplate
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
http://www.moltemplate.org
MIT License
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Example small issue
#100
zhuwenli0723
opened
2 weeks ago
1
Update README.md
#99
mnink275
closed
3 months ago
2
About OPLSAA example of hexadecane
#98
chaosicong
opened
3 months ago
3
Minor changes to the Moltemplate main script.
#97
hothello
closed
4 months ago
1
oplasaa atomtype lack
#96
hu-fu1
closed
6 months ago
0
Error: There are no atoms in your system. Suggestions:
#95
Yong-Q
opened
7 months ago
3
Problem running moltemplate.sh
#94
luizpzidoi
opened
8 months ago
2
Question regarding Napthalene C (atom type 92) in OPLSAA
#93
Nekkrad
opened
8 months ago
9
英語版ページの「Staff Wanted」を削除する
#92
Yuma-Chikazawa
closed
11 months ago
1
How to change the force-field in an ATB file (to OLPSAA)
#91
HaoWan321
opened
1 year ago
2
New feature: create input decks without a data file!
#90
hothello
closed
1 year ago
1
Error in membrane example
#89
LyMai10
closed
1 year ago
2
Bug in cleanup_moltemplate.sh
#88
PhnRvTjN
closed
1 year ago
4
Revert the name of the execution script to OUT_FILE_INPUT_SCRIPT
#87
hothello
closed
1 year ago
4
One test fails
#86
yurivict
closed
1 year ago
2
SPC/E in force_fields/spce_oplsaa.lt
#85
feifzhou
closed
1 year ago
4
Dihedrals in ethene?
#84
YunxingZuo
closed
1 year ago
2
Atom type not found in the oplsaa.lt
#83
EnthusiasticTeslim
opened
1 year ago
3
running moltemplate on large systems is slow and needs a lot of memory
#82
hassanuiuc
opened
1 year ago
5
Help for reading coordinates from pdb files.
#81
ms123456-TX
opened
1 year ago
1
Specifying Geometry in Moltemplate
#80
yunessalman
closed
1 year ago
2
Center atom for improper dihedral coefficients in oplsaa.it
#79
HUANGZR86
opened
1 year ago
1
[Doc] Add direct pip installation command in README.md
#78
mjhong0708
closed
2 years ago
1
Still on parsing of quaternions!
#77
hothello
closed
2 years ago
1
The number of columns in your data file does not match the LAMMPS atom_style you selected. Use the -atomstyle <style> command line argument.
#76
hassanuiuc
closed
2 years ago
5
Force field in the GROMACS topology format to LAMMPS format
#75
yunessalman
closed
1 year ago
4
MOLC and Gay-Berne LT files changed in the examples
#74
hothello
closed
2 years ago
1
More robust parsing of quaternions from DUMP files.
#73
hothello
closed
2 years ago
1
How to use moltemplate to construct crystals, such as SiC
#72
S1mplecool
opened
2 years ago
1
How to use LAMMPS' "variable" command in an .LT file
#71
amirhs1
opened
2 years ago
6
Here it is
#70
hothello
closed
2 years ago
4
Cosmetic changes
#69
hothello
closed
2 years ago
1
Error: There are no atoms in the system (with write("Data Atoms") command)
#68
Zoe-Chang1
closed
2 years ago
4
Create codeql-analysis.yml
#67
jewettaij
closed
2 years ago
0
DREIDING Hbonding Missing Interaction Fix
#66
m-bone
closed
2 years ago
0
Tests fail to run: no tests ran in 0.09 seconds
#65
yurivict
closed
2 years ago
7
The number of columns in your data file does not match the LAMMPS atom_style you selected.
#64
conandolley103
closed
2 years ago
4
Bugfix: read dump now handles ellipsoid orientation correctly
#63
hothello
closed
2 years ago
4
Doubts with bonds_type
#62
ProfLeao
closed
2 years ago
14
Bugfix time!
#61
hothello
closed
2 years ago
1
Fixing attribute double initialization.
#60
ProfLeao
closed
2 years ago
7
name_sequence_multi not properly initialized when genpoly API is used.
#59
ProfLeao
closed
2 years ago
4
ERROR: Current temperature too close to zero, consider using ptemp setting (../fix_nh.cpp:788) Last command: run 2000
#58
vibhuvardhansingh
closed
2 years ago
4
A possible error in the oplsaa force field file
#57
ysdlucky
closed
2 years ago
4
ImportError: cannot import name OrderedDict
#56
Hydrogenperoxide
closed
2 years ago
4
A question about how to build graphene/ polymer interfaces or hexagonal boron nitride /polymer interfaces
#55
ysdlucky
closed
2 years ago
3
question about choosing OPLSAA @atom types (atomic charge)
#54
ysdlucky
closed
3 years ago
4
failure to read coordinates from XYZ files (and PDB files?)
#53
jewettaij
closed
3 years ago
5
About the output the mass information of all atoms of the force field in system.data for "all atoms"
#52
ysdlucky
closed
3 years ago
2
drymartini and martini file issues
#51
piskuliche
opened
3 years ago
4
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