[gmx-users] trjconv ndec not working

[Eric Smoll]

Hello Joe,

Thanks for the reply. Sorry if I was not clear. I provide a gro file with high precision (7 decimal places). For some reason, the output gro always has three decimal places. The manual   for trjconv suggests that the output should have 7 decimal places.

Best,
Eric

> On Apr 15, 2018, at 4:00 AM, Joe Jordan <e.jjordan12 at gmail.com> wrote:
> 
> Are you trying to write from an xtc file? If so, does it have the necessary
> precision?
> 
>> On Sun, Apr 15, 2018 at 4:53 AM, Eric Smoll <ericsmoll at gmail.com> wrote:
>> 
>> Hello Gromacs Users,
>> 
>> I am using Gromacs 2018.1.
>> 
>> The manual page for gmx trjconv states the number of decimal places in the
>> output of a gro file is taken from the number of decimal places in the
>> input unless the ndec flag is set. The ndec flag can be used to increase
>> precision in the output.
>> 
>> However, providing trjconv a gro file with increased coordinate precision
>> (7 decimal places) does not increase the precision of the output gro file.
>> Also, the ndec flag has no impact on the output precision.
>> 
>> My input gro is written as follows:
>> 
>> comment
>> 10
>>    1ABC     C1    1  -0.1204914  -0.0759159  -0.0131147
>> ...etc.
>> 
>> trconv does not complain about this file format and creates a normal, three
>> decimal
>> gro file as output.
>> 
>> Has this feature been removed?
>> 
>> Best,
>> Eric
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> 
> 
> 
> -- 
> Joe Jordan
> -- 
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