Hi,
I was thinking that when I analyze the trajectories, whenever I do a
plot that has the simulation time in ns and not the frame number, I
don't have a constant time step to convert from frame to time.
If not I can always apply a different conversion for those 50 ns, but I
thought it might be easier to modify the frame number in the trajectory
than doing that.
So it might be not that critical, but I was wondering if there was a
possibility to do it (truth is I've made the mistake for four of my
runs, so I have four different files to change)
On 16/06/15 20:27, Hai Nguyen wrote:
> hi
>
> I don't have an answer but just want to ask why is it so critical to get
> the same #frame?
>
> Hai
>
> On Tue, Jun 16, 2015 at 3:19 PM, Juan Eiros Zamora <
> j.eiros-zamora14.imperial.ac.uk> wrote:
>
>> Dear Amber users,
>>
>> By mistake I modified the write frequency of a production run and ended
>> up with a 50 ns NetCDF trajectory file that has a bigger number of
>> frames (4000) than what I usually use (2500).
>>
>> My problem now is that I want to reduce the number of frames of that
>> file to match the other trajectories of the same run, but as you can see
>> the ratio is not an integer so I've had no luck using cpptraj, as it
>> does not allow me to chose an offset of 1.6 for the trajin command.
>>
>> I'm wondering if there could be a way to "interpolate" structures in the
>> trajectory so I could get a constant timestep.
>>
>> Does anyone have a suggestion or idea on how should I proceed with this
>> issue?
>>
>> Thanks in advance,
>>
>> Juan
>>
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Received on Tue Jun 16 2015 - 13:00:02 PDT
