[gmx-users] job restart error

Albert mailmd2011 at gmail.com
Tue Sep 4 23:12:57 CEST 2012

thank you very much.
it works now.


On 09/04/2012 11:06 PM, Justin Lemkul wrote:
> On 9/4/12 5:03 PM, Albert wrote:
>> On 09/04/2012 10:59 PM, Justin Lemkul wrote:
>>> If your files have been modified in some way, you can't use -append.
>>> -Justin
>> HI Justin:
>>    thanks for kind reply.
>>    Do you have any sugguestion for continue the jobs? shall I extract 
>> the .gro
>> file at the last moment and make a new .tpr file to continue. Will 
>> the results
>> the same as -append does?
> You don't need to do anything other than remove -append from your 
> command.  The checkpoint file will ensure an exact continuation and 
> you will get a new set of files that can be concatenated later if 
> desired.
> There is no need to extract a .gro (which has limited precision) to 
> try to create a new .tpr file.
> -Justin

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