[gmx-users] correcting timesteps

2019-06-17 Thread Leigh
Hello I fudged a restart on gromacs 2018 and am missing 195 femtoseconds from my trajectory. This shouldn't matter because I only need a 10 picosecond resolution trajectory. However, when I try to correct the timestep with trjconv and -timestep it doesnt seem to have done anything. *gmx trjconv -

[gmx-users] correcting timesteps

2019-06-12 Thread Leigh
Hello I fudged a restart on gromacs 2018 and am missing 195 femtoseconds from my trajectory. This shouldn't matter because I only need a 10 picosecond resolution trajectory. However, when I try to correct the timestep with trjconv and -timestep it doesnt seem to have done anything. *gmx trjconv -

[gmx-users] wrong trajectory resolution gromacs-2018

2019-05-23 Thread Leigh M
I have an mdp file that specifies I want to save coordinates every 10 ps. However I'm getting this output that says I have an 8 ps trajectory: command 1: gmx check -f 4000t4048.xtc output 1: ^MReading frame 1 time 4008.000 ^MReading frame 2 time 4020.000 Timesteps