[gmx-users] confusion about trjconv

2010-05-09 Thread shahid nayeem
Dear all when I do long mdrun and the run crashes, I generate new .tpr file to restart the run. Sometime in order to complete run two or three such .tpr file is generated after reading previous .trr and .ene files. After completion of the run when I use trjconv (after combining .trr files with

Re: [gmx-users] confusion about trjconv

2010-05-09 Thread Justin A. Lemkul
shahid nayeem wrote: Dear all when I do long mdrun and the run crashes, I generate new .tpr file to restart the run. Sometime in order to complete run two or three such .tpr file is generated after reading previous .trr and .ene files. After completion of the run when I use trjconv (after

Re: [gmx-users] confusion about trjconv

2010-05-09 Thread XAvier Periole
It depends what you do with trjconv. If you need a reference structure corresponding to the start of the simulation then use the first tpr, if not the tpr is just used to have read the topology. On May 9, 2010, at 4:29 PM, shahid nayeem wrote: Dear all when I do long mdrun and the run