about several segments in an organic molecule

[王建安]

Hi, 

Less than 10 fragments can be divided for a segment?

If a molecule is going to divided into several segment, how can I prepare the .pdb file to generate right mapping.xml?

Kind regard!

[Jens Wehner]

Hello,

I do not really understand what your question is.

What exactly do you want to do? Do you want to do coarse graining or charge transport?

There is no limit on the number of fragments. Which molecular dynamics code are you using?

Cheers Jens

[王建安]

Sorry for the ambiguous question! I was going to do charge transport, but the file of .gro or .pdb encountered an error and could not partition the molecule into above 9 fragments.

Fortunately, the related files were carefully checked, and I solved the problem.

Thank you very much!

Best wishes!

在 2020年4月29日星期三 UTC+8下午8:42:22，Jens Wehner写道：