VMD-L Mailing List

From: sunyeping (sunyeping_at_aliyun.com)
Date: Tue Sep 15 2020 - 23:08:25 CDT

Dear all,

I am trying to do MD simulation on a protein in complex with Fe2+. I use VMD Automatic PSF Builder to generate the psf file. this process didn't return any error. However, the Fe line in the psf file produced looks strange. It reads:
    4613 AO1 401 FE FE XXHe 0.000000 0.0000 0
I don't understand what does the "XXHe" here is correct. Could anyone know how to include the Fe2+ in the simulation correctly?

I will appreciate any help from you. Thanks.

Yeping Sun