Re: [AMBER] appending to existing files

From: Suchetana Gupta via AMBER <amber.ambermd.org>
Date: Mon, 18 Jul 2022 08:52:59 -0500

You need to use -O to overwrite. Else you cannot append to same out, nc,
rst files.

Use new names and later you can join them using cpptraj (for nc)

On Mon, Jul 18, 2022, 08:50 Giulia Sormani via AMBER <amber.ambermd.org>
wrote:

> Hello to everyone,
> I would like to restart a simulation after a power crash appending the new
> data on the existing files.
> I use the command
> pmemd.cuda -i NVT.in -o NVT.out -p topol.prmtop -c NVT.restart -r
> NVT_new.restart -x NVT.nc -inf NVT.info
>
> where
> . NVT.in is the input file used from the beginning
> . NVT.restart is the restart file from previous sim
> . NVT.out, NVT.nc, NVT.info are the files to which I would like to append
> the data
>
> However, I get the error:
> Error on OPEN: NVT.out
>
> If I change the name of the files everything goes fine, however it would
> be simpler for me to avoid concatenating files at the end.
>
> Many thanks,
> Giulia
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Aug 04 2022 - 13:34:38 PDT
Custom Search