Re: [gmx-users] .XTC file could not be found after simulation completion

Okay ;) nstxout-compressed = XXX ; write .xtc trajectory every /Y ps -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For

Re: [gmx-users] .XTC file could not be found after simulation completion

Hi, Nitpick: the "nst" is "number of steps" so setting it to X doesn't necessarily give you a frame every X picoseconds ;-) Mark On Thu, 14 Sep 2017 06:45 Nikhil Maroli wrote: > Yes, sorry mistake. > > nstxout-compressed = XXX ; write .xtc trajectory every XXX ps >

Re: [gmx-users] .XTC file could not be found after simulation completion

Yes, sorry mistake. nstxout-compressed = XXX ; write .xtc trajectory every XXX ps -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists *

Re: [gmx-users] .XTC file could not be found after simulation completion

On 9/13/17 5:02 AM, Nikhil Maroli wrote: Hi, You need to add compressed-x-grps in mdp. You can convert trr to xtc if you need. compressed-x-grps has no effect without nstxout-compressed, which is the actual keyword to signal that mdrun should write an .xtc file. -Justin --

Re: [gmx-users] .XTC file could not be found after simulation completion

Hi, You need to add compressed-x-grps in mdp. You can convert trr to xtc if you need. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For

[gmx-users] .XTC file could not be found after simulation completion

HI, I could not find any .XTC file after completion of my simulation. My .mdp file for production run given below: integrator = md dt = 0.002 nsteps = 500 nstlog = 1000 nstxout = 5000 nstvout