QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: surajmec on February 27, 2017, 10:32

Title: regarding the output file .nc
Post by: surajmec on February 27, 2017, 10:32

sir
After i am done with my scripting and executing the file, there is no mdtrajectory.nc file showing on lab floor where it is supposed to be. I have tried both NVE and NVT ensemble.

Title: Re: regarding the output file .nc
Post by: Petr Khomyakov on February 27, 2017, 22:11

Could you enclose the python script and log file related to your MD calculation?   

Title: Re: regarding the output file .nc
Post by: surajmec on February 28, 2017, 11:55

sir, this the python script and in "nc" file there is no mdtrajectory.fig.png file.

Title: Re: regarding the output file .nc
Post by: Ulrik G. Vej-Hansen on February 28, 2017, 13:02

Why should there? According to the script, it is a plot saved in a separate file, not as an object in the .nc file.