Niels Müller
e52768e6de
Improvements!
2017-02-02 14:01:37 +01:00
Niels Müller
b0bc90fa6c
More topology handling.
2016-11-09 12:57:49 +01:00
Niels Müller
9cf16bc602
Enabled & functioning edrfile reader.
2016-09-27 15:46:05 +02:00
Niels Müller
ad482006b0
Switched to Headers fo the Gromacs-2016 branch.
2016-09-27 12:28:11 +02:00
Niels Müller
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
Niels Müller
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
Niels Müller
ff92b01e3e
Reduce verbosity when reading tpr files.
2016-04-23 19:13:39 +02:00
Niels Müller
21e6594c07
Use gromacs 5.1 release (instead of master)
2016-03-16 14:54:53 +01:00
Niels Müller
58d5d3a6c4
First draft of a python wrapper for gromacs library
2016-03-16 13:07:02 +01:00
