Giulia,
perhaps the easiest way would be to write a new file and combine the
content of the first and the second via a cpptraj call.
(Since your file may be corrupt at the end, simple appending might not
work like you intend.)
Best,
Anselm
Am 18.07.2022 um 16:01 schrieb Giulia Sormani via AMBER:
> Ok,
> it appeared strange to me that there is no possibility to append (of
> course overwriting is not what I want to do), but you confirmed that it is
> actually like this.
>
> Thanks,
> Giulia
>
>
>> 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
>>>
>>>
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>>> http://lists.ambermd.org/mailman/listinfo/amber
>>>
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Received on Thu Aug 04 2022 - 13:34:41 PDT
