Project

General

Profile

Task #3256

Remove -nsteps option from mdrun

Added by Eric Irrgang 4 months ago. Updated 4 months ago.

Status:
New
Priority:
Normal
Assignee:
-
Category:
mdrun
Target version:
-
Difficulty:
uncategorized
Close

Description

mdrun -nsteps was deprecated in GROMACS 2019.

The number of simulation steps described by the .tpr file can be changed with gmx convert-tpr, or altered in .mdp file before the call to gmx grompp. The convenience of this mdrun option was outweighted by the doubtful quality of its implementation, no clear record in the log file, and lack of maintenance.


Related issues

Related to GROMACS - Feature #3242: Please do not remove the -nsteps flagNew
Related to GROMACS - Task #2569: announce deprecations in GROMACS 2019Closed
Related to GROMACS - Feature #3295: Expand gmxapi.modify_input use cases.New

History

#1 Updated by Eric Irrgang 4 months ago

  • Private changed from Yes to No

#2 Updated by Eric Irrgang 4 months ago

  • Related to Feature #3242: Please do not remove the -nsteps flag added

#3 Updated by Mark Abraham 3 months ago

  • Related to Task #2569: announce deprecations in GROMACS 2019 added

#4 Updated by Eric Irrgang 3 months ago

  • Related to Feature #3295: Expand gmxapi.modify_input use cases. added

Also available in: Atom PDF