Questions and Answers

0 Like 0 Dislike

Luis Daniel Malagón

what does "alpha, beta and gamma" mean?

In the version 1.4.1 launched on february 12, the app has new parameters to set up (alpha, beta and gamma). what is the fuction of these parameters? I tried to put them as angles of the box but it does not work, so, I have not been able to generate anything since the app was updated.

thanks.

Report abuse

2 Responses

  1. 0 Like 0 Dislike

    Lorena Alzate-Vargas

    Dear Luis,

    The alpha, beta and gamma values do correspond to the angles in the cell as required for non-orthogonal systems (non 90deg angles). In the new update we are able to generate data files for these cases. If your initial structure contains the cell parameters you do not have to change those values. 

    Reply Report abuse

    Please login to answer the question.

    1. 0 Like 0 Dislike

      Luis Daniel Malagón

      Ok, thank you Lorena, but even if I do not change those values, the app cannot generate anything. I am trying to get a input file with a .mol file and a .xyz file in a dreiding force field. In the next-to-last version I could do it

      Reply Report abuse

      Please login to answer the question.

  2. 0 Like 0 Dislike

    Fred Whyte

    I also updated and had some problems with this. Luckily I found your question with already given answers. Now I am free as I also found writing a master's thesis paper help so I have some free time to deal with this. 

    Thank you very much for help! 

    Reply Report abuse

    Please login to answer the question.