issues
search
alanwilter
/
acpype
OFFICIAL: AnteChamber PYthon Parser interfacE
https://alanwilter.github.io/acpype/
GNU General Public License v3.0
201
stars
46
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
link to openbabel in read me its not working use http://openbabel.org/
#126
pippo1990
closed
1 month ago
2
Bump cryptography from 42.0.4 to 43.0.1
#125
dependabot[bot]
closed
1 month ago
0
Amber off/frcmod non standard residue to CHARMM RST file
#124
pguillem
closed
1 month ago
1
Bump setuptools from 68.2.2 to 70.0.0
#123
dependabot[bot]
closed
3 months ago
0
Bump zipp from 3.17.0 to 3.19.1
#122
dependabot[bot]
closed
3 months ago
0
Bump certifi from 2023.7.22 to 2024.7.4
#121
dependabot[bot]
closed
3 months ago
0
Bump urllib3 from 2.1.0 to 2.2.2
#120
dependabot[bot]
closed
4 months ago
0
Bump requests from 2.31.0 to 2.32.0
#119
dependabot[bot]
closed
4 months ago
0
Bump jinja2 from 3.1.3 to 3.1.4
#118
dependabot[bot]
closed
4 months ago
0
Bump tqdm from 4.66.1 to 4.66.3
#117
dependabot[bot]
closed
5 months ago
0
Bump idna from 3.4 to 3.7
#116
dependabot[bot]
closed
6 months ago
0
more water models from Amber
#115
thepineapplepirate
closed
6 months ago
2
Re-running ACPYPE with same molecule with different formal charges doesn't update the GMX itp
#114
serge-andre2
closed
7 months ago
1
Bump cryptography from 42.0.2 to 42.0.4
#113
dependabot[bot]
closed
7 months ago
0
Bump cryptography from 41.0.5 to 42.0.2
#112
dependabot[bot]
closed
8 months ago
0
Bump cryptography from 41.0.5 to 42.0.0
#111
dependabot[bot]
closed
8 months ago
1
No Charge value given and wrong assigned bond types
#110
EsToHi
closed
6 months ago
1
Bump jinja2 from 3.1.2 to 3.1.3
#109
dependabot[bot]
closed
9 months ago
0
Bump cryptography from 41.0.5 to 41.0.6
#108
dependabot[bot]
closed
8 months ago
1
Added Ruff to replace all other linters
#107
alanwilter
closed
12 months ago
2
Bump urllib3 from 2.0.3 to 2.0.7
#106
dependabot[bot]
closed
12 months ago
1
Bump urllib3 from 2.0.3 to 2.0.6
#105
dependabot[bot]
closed
1 year ago
1
Error while generating topologies
#104
91Abdullah
closed
6 months ago
3
Bump cryptography from 41.0.1 to 41.0.4
#103
dependabot[bot]
closed
12 months ago
1
Handle the competition for parmGaffffxxSBFile when running acpype concurrently.
#102
9527567
closed
12 months ago
0
Conda installs "full" ambertools, no writing of CHARMM ff files
#101
jacksoncrowley
closed
1 year ago
2
How much time is expected to complete an instalation using conda?
#100
ivopr
closed
1 year ago
7
fix: UnboundLocalError on output variable on acs_api
#99
ivopr
closed
12 months ago
0
conversion of Amber files to gromacs
#98
Pz-Maajid
closed
6 months ago
3
Bump cryptography from 39.0.1 to 41.0.0
#97
dependabot[bot]
closed
1 year ago
1
[question] what are the partial charges being used?
#96
UnixJunkie
closed
1 year ago
1
[question] does it automatically protonates molecules for a given pH?
#95
UnixJunkie
closed
1 year ago
1
A question about the content of md.mdp file
#94
darekb94
closed
1 year ago
1
Bump requests from 2.28.1 to 2.31.0
#93
dependabot[bot]
closed
1 year ago
0
Is the GMX_OPLS still experimental?
#92
BJWiley233
closed
1 year ago
3
Is there a way to control the threads?
#91
yanze039
closed
1 year ago
3
Bump cryptography from 39.0.0 to 39.0.1
#90
dependabot[bot]
closed
1 year ago
0
atom type does not exist in parmchk.dat
#89
suneelbvs
closed
1 year ago
3
is this a bug?
#88
wenyan4work
closed
1 year ago
3
Bump certifi from 2021.10.8 to 2022.12.7
#87
dependabot[bot]
closed
1 year ago
0
Fix GitHub language detection
#86
boneta
closed
1 year ago
0
'1-4 pairs were missing' warning when parsing the converted topology with ParmED
#85
meneshail
closed
1 year ago
4
charmm input format
#84
kaiwanxiao1996
closed
1 year ago
1
acpype error
#83
sjdyz
closed
1 year ago
1
Planarity of the benzene ring not maintained in dynamics.
#82
mayank-kohli
closed
2 years ago
8
changing the place where the amber environments are called.
#81
lkagami
closed
2 years ago
2
wrong converted charge
#80
qinghualiao
closed
2 years ago
3
multiple chain protein
#79
Christinele14
closed
2 years ago
3
Unable to achieve self consistency to the tolerances specified
#78
azbven
closed
2 years ago
1
Setting basename miss several result files.
#77
Benstime
closed
2 years ago
2
Next