write tng files with velocities from mdrun - Redmine #1863
It would be great if we could write velocities from mdrun to a tng file directly. Right now we still need to store a trr file and then convert afterwards to a tng file.
(from redmine: issue id 1863, created on 2015-11-25 by dspoel, closed on 2016-07-11)
- Revision 3b957368 by Magnus Lundborg on 2015-12-05T23:23:03Z:
Write forces and velocities to compressed TNG. If there is no uncompressed coordinate output write forces and velocities to the TNG file with compressed coordinate output. If there is uncompressed coordinate output to a TNG file forces and velocities will be written to it. Use a greatest common divisor to set the frequency of some TNG data output to ensure lambdas and box shape are written at least as often as anything else. This commit closes #1863. Change-Id: I61bb5513f5080847f9098ff4fd7f01c8d1415a8f