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71 Open 347 Closed
71 Open 347 Closed
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Issues list

Shift in grid-based calculations
#1127 opened Jan 9, 2025 by choutkaj
4
How best to handle cpptraj vs. cpptraj.{MPI,OMP,cuda}
#1123 opened Dec 26, 2024 by dacase
5
Regarding the Principal component analysis with CPPTRAJ
#1122 opened Dec 21, 2024 by satyajitkhatua09
CPPTRAJ should install headers into $CPPTRAJHOME/src
#1121 opened Dec 19, 2024 by drroe
@drroe
3
Create a conda package
#1120 opened Dec 19, 2024 by drroe
@drroe
17
Doing a new release?
#1110 opened Oct 21, 2024 by xiki-tempula
Cumulative radial distribution function
#1107 opened Oct 18, 2024 by Saqlain5565
Should multidihedral allow pseudo dihedrals? Feature Request Request for new features/functionality.
#1097 opened Aug 16, 2024 by drroe
@drroe
Creating mass-weighted covariance matrix question
#1095 opened Jul 21, 2024 by fatih4534
3
lDDT measure
#1084 opened May 28, 2024 by rodrigogalindo
K-means++ Style initialization
#1078 opened May 2, 2024 by drroe
@drroe
Adding Clustering via Extended Similarity Metrics Feature Request Request for new features/functionality.
#1049 opened Sep 13, 2023 by drroe
5
Distribution of the tetrahedral order parameter Q for TIP4P/2005
#1044 opened Aug 16, 2023 by Saqlain5565
Local structure index of water (LSI) code issue
#1043 opened Aug 3, 2023 by Saqlain5565
3
NAStruct feature request: output axes info for bases and basepairs enhancement New keywords New keywords for existing commands.
#1036 opened Jul 8, 2023 by tcbishop
@drroe
8
GIST Should have the option to write binary files Feature Request Request for new features/functionality.
#1024 opened Apr 6, 2023 by drroe
@drroe
new macos issue
#1020 opened Mar 10, 2023 by hainm
6
NetCDF4/HDF5 issues to be addressed
#1000 opened Nov 17, 2022 by drroe
3 tasks
@drroe
Is reference to bulk water energetics done automatically in CPPTRAJ GIST?
#998 opened Nov 16, 2022 by noahharrison64
3
To undergo GIST analysis can I fit my protein to a reference structure rather than apply strong position restraints? question
#991 opened Sep 21, 2022 by noahharrison64
3
requesting utility enhancement--calculate volume of a binding site
#977 opened Jun 27, 2022 by ghost
Checking NetCDF: Checking for bundled NetCDF: Should CPPTRAJ attempt to build its own netcdf? {y|n}: n
#976 opened Jun 24, 2022 by hainm
1
Create tutorials for GIST help wanted
#971 opened Jun 7, 2022 by drroe
1
add a "range360" keyword to phipsi analysis of Amber20
#925 opened Dec 2, 2021 by qfyu
Allow vectormath to correct for vectors that may point in the opposite direction enhancement
#921 opened Nov 1, 2021 by drroe
@drroe
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