[gmx-users] why .xtc not generated in 5.1.2?

Albert mailmd2011 at gmail.com
Thu Mar 3 15:22:40 CET 2016


I am using the following md.mdp file for MD production in Gromacs-5.1.2:

integrator              = md
dt                      = 0.002
nsteps                  = 50000000
nstlog                  = 10000
nstxout                 = 0
nstvout                 = 0
nstfout                 = 0
nstcalcenergy           = 1000
nstenergy               = 1000

However, it doesn't generate either .xtc or .trr trajectory file. In my 
Gromacs-5.0.7 it generate the .xtc trajectory...... I only need the .xtc 
file and I don't want the .trr trajectory. I am just wondering how shall 
we configure it in 5.1.2 correctly?

Thank you very much

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