Project

General

Profile

Feature #1863

write tng files with velocities from mdrun

Added by David van der Spoel about 4 years ago. Updated over 3 years ago.

Status:
Closed
Priority:
Normal
Category:
mdrun
Target version:
Difficulty:
uncategorized
Close

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

Revision 3b957368 (diff)
Added by Magnus Lundborg about 4 years ago

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

History

#1 Updated by Gerrit Code Review Bot about 4 years ago

Gerrit received a related patchset '1' for Issue #1863.
Uploader: Magnus Lundborg ()
Change-Id: I61bb5513f5080847f9098ff4fd7f01c8d1415a8f
Gerrit URL: https://gerrit.gromacs.org/5389

#2 Updated by Magnus Lundborg about 4 years ago

  • Status changed from New to Resolved

#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

Also available in: Atom PDF