d5a43b2b6b
fixed relative imports (language_level=2), need to be explicit for python3 (language_level=3)
2025-05-23 21:52:11 +02:00
a7e02ba47c
Save Local Tpology with TPXReader for Gmx Whole Function
2019-10-25 14:06:41 +02:00
92addd3148
Implement Gromacs internal Whole Procedure
2019-10-25 09:55:20 +02:00
b8b61380c8
Include Gromacs internal function for making Frames Whole
2019-10-24 12:45:13 +02:00
a820741ec3
Clean up Code
2019-10-08 15:08:52 +02:00
e52768e6de
Improvements!
2017-02-02 14:01:37 +01:00
b0bc90fa6c
More topology handling.
2016-11-09 12:57:49 +01:00
9cf16bc602
Enabled & functioning edrfile reader.
2016-09-27 15:46:05 +02:00
ad482006b0
Switched to Headers fo the Gromacs-2016 branch.
2016-09-27 12:28:11 +02:00
e280afb076
Return iterative resisue ids from tpr files.
...
Since Gromacs doesn't care about the residue number in gro files, they are
not stored in the tpr files and thus have to be reproduced by hand.
This solution increases the residue index with each new molecule.
2016-06-22 14:47:24 +02:00
cabd68f287
Pointer was dissolved in the wrong order.
...
This led to wrong atom names and eventually to seg faults.
2016-06-09 10:50:16 +02:00
ff92b01e3e
Reduce verbosity when reading tpr files.
2016-04-23 19:13:39 +02:00
21e6594c07
Use gromacs 5.1 release (instead of master)
2016-03-16 14:54:53 +01:00
58d5d3a6c4
First draft of a python wrapper for gromacs library
2016-03-16 13:07:02 +01:00
