Feature #1863
write tng files with velocities from mdrun
Description
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.
Associated revisions
History
#1 Updated by Gerrit Code Review Bot almost 4 years ago
Gerrit received a related patchset '1' for Issue #1863.
Uploader: Magnus Lundborg (magnus.lundborg@scilifelab.se)
Change-Id: I61bb5513f5080847f9098ff4fd7f01c8d1415a8f
Gerrit URL: https://gerrit.gromacs.org/5389
#2 Updated by Magnus Lundborg almost 4 years ago
- Status changed from New to Resolved
Applied in changeset 3b95736813d66d69aab2da234b99807020e61da3.
#3 Updated by Mark Abraham over 3 years ago
- Target version changed from 5.x to 2016
#4 Updated by Mark Abraham over 3 years ago
- Status changed from Resolved to Closed
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