[gmx-developers] multiple xtc output files (optionally in chunks)

Erik Lindahl lindahl at cbr.su.se
Fri Oct 19 17:37:49 CEST 2007


On Oct 19, 2007, at 5:33 PM, Bert de Groot wrote:

> Berk Hess wrote:
>> How many different time scales could one have?
>> A solution which I actually did use (so now I do remember having  
>> needed
>> something
>> like this) is applying trjconv after each 24 hour queue run to select
>> the parts
>> of the xtc files I wanted at different frequencies.
>> So would 2 be enough?
> I'd estimate that two is enough for most practical purposes. But if  
> it's not
> much more complicated to implement it in a fully flexible way, then  
> I'd prefer that.

I guess another alternative is to introduce a group concept in a more  
general trajectory format (we've been thinking of having formats that  
include at least atom names and connectivity in a header) so that a  
single file can have different contents in different frames.



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