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

2017-09-14 Thread Nikhil Maroli 
Okay ;)

nstxout-compressed  = XXX ; write .xtc trajectory every /Y ps
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Re: [gmx-users] .XTC file could not be found after simulation completion

2017-09-14 Thread Mark Abraham 
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
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Re: [gmx-users] .XTC file could not be found after simulation completion

2017-09-13 Thread Nikhil Maroli 
Yes, sorry mistake.

nstxout-compressed  = XXX ; write .xtc trajectory every XXX ps
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Re: [gmx-users] .XTC file could not be found after simulation completion

2017-09-13 Thread Justin Lemkul 



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

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

2017-09-13 Thread Nikhil Maroli 
Hi,
You need to add compressed-x-grps in mdp. You can convert trr to xtc if you
need.
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