[gmx-users] restart simulations

[Rita Paiva Melo]

Yes Mark! 

"Can't read 1048576 bytes of 'traj.trr' to compute checksum. The file has been replaced or its contents have been modified. Cannot do appending because of this condition."

Thank you
Best
Rita

-----Original Message-----
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> On Behalf Of Mark Abraham
Sent: 11 de janeiro de 2019 10:31
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] restart simulations

Hi,

If you want to append (because gmx mdrun -append is on by default), then mdrun will check that your output files are unchanged. Either leave them unchanged, or tell mdrun that you are not appending with gmx mdrun -noappend. Does the error message that I presume you saw suggest the latter?

Mark

On Fri, Jan 11, 2019 at 11:13 AM Rita Paiva Melo < ritamelo at ctn.tecnico.ulisboa.pt> wrote:

> Dear all,
>
> although it is not necessary to restart the simulation, we need to 
> have the trajectory file  in the folder where the MD runs ?! Can we 
> use a shorter trajectory file?
>
> Thank you!
> Rita Melo.
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