[gmx-users] why .xtc not generated in 5.1.2?
mark.j.abraham at gmail.com
Thu Mar 3 17:14:47 CET 2016
A tpr file produced from that mdp cannot have written an xtc file with any
version of GROMACS. You have always needed to use the appropriate mdp file
options to write a compressed trajectory file.
On Thu, 3 Mar 2016 15:23 Albert <mailmd2011 at gmail.com> wrote:
> 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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