[gmx-users] trjcat -settime

Justin Lemkul jalemkul at vt.edu
Sat Jul 14 18:31:33 CEST 2018

On 7/14/18 12:28 PM, Atila Petrosian wrote:
> Dear Justin,
> "This is addressed in basic tutorials if you're not familiar
> with it"
> I used mdp files from your web page (GROMACS Tutorials):
> http://www.mdtutorials.com/gmx/lysozyme/06_equil.html
> http://www.mdtutorials.com/gmx/lysozyme/07_equil2.html
> Have these files problem?

They don't have problems, nor does the approach taken there. I'm making 
guesses based on incomplete information. You haven't shown any sequences 
of commands, proof that you have the coordinates in each .tpr that you 
think you do, etc. I'm trying to rationalize weird data. Maybe you just 
used npt.tpr as your reference for the RMSD calculation, which is what 
makes the most sense, but again, providing your actual commands for 
everything would save a lot of time.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


More information about the gromacs.org_gmx-users mailing list