Request for Example Trajectory File "./alanine_capped_AMBER_traj_500K.xyz"

[CarrotOfRivia]

Hello,

I was attempting to follow the tutorial using the provided Python script here, but encountered an issue where the script fails to run due to a missing trajectory file.

Here's the relevant snippet of my script:

import MM2SF as mm2sf
from MM2SF.radial import *
mm2sf_radial.radial_selector_tailormade(trjname="./alanine_capped_AMBER_traj_500K.xyz",nbins=1000, 
                        nmax=15,max_iter=10000,bw=None,smooth='no',rcut=7.0,trj_step=100, 
                        cut_type='hard',ndecomp=2,over_thres=0.005,aux="yes",new_format=True)

The error message I received is as follows:

FileNotFoundError: [Errno 2] No such file or directory: './alanine_capped_AMBER_traj_500K.xyz'

It appears that the example trajectory file required for this script is missing. Could you please upload this file to facilitate reproduction of the tutorial? Your assistance in resolving this matter would be greatly appreciated. Thank you!

[m-gallegos]

Hello,

Sure!, the GitHub repo has been updated with a collection of trajectory files that can be used for testing. These can be found at the newly added folder "./trj_examples/".

El lun, 8 abr 2024 a las 4:02, CarrotOfRivia @.***>) escribió:

Hello,

I was attempting to follow the tutorial using the provided Python script here https://github.com/m-gallegos/MM2SF/tree/main?tab=readme-ov-file#self-optimization-of-radial-acsfs, but encountered an issue where the script fails to run due to a missing trajectory file.

Here's the relevant snippet of my script:

import MM2SF as mm2sf from MM2SF.radial import * mm2sf_radial.radial_selector_tailormade(trjname="./alanine_capped_AMBER_traj_500K.xyz",nbins=1000, nmax=15,max_iter=10000,bw=None,smooth='no',rcut=7.0,trj_step=100, cut_type='hard',ndecomp=2,over_thres=0.005,aux="yes",new_format=True)

The error message I received is as follows:

FileNotFoundError: [Errno 2] No such file or directory: './alanine_capped_AMBER_traj_500K.xyz'

It appears that the example trajectory file required for this script is missing. Could you please upload this file to facilitate reproduction of the tutorial? Your assistance in resolving this matter would be greatly appreciated. Thank you!

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[CarrotOfRivia]

Perfect. Thanks!