Dear Amber users,
I run MD simulations for 100ns for a GAG-receptor-Mn complex. After
running mmpbsa.py I am obtaining an error message:
bad atom type: Mn
The trajectory files are ok and MD simulations run without any errors. I
am also able to save the toplogy files for simulations in xleap, the
problem occurs after running mmgbsa. This is very strange error for me I
have no idea how to understand it and how to fix it.
I will appreciate any help.
best
Urszula
--------------------------------------------
Urszula Uciechowska PhD
University of Gdansk and Medical Univesity of Gdansk
Department of Molecular and Cellular Biology
ul. Abrahama 58
80-307 Gdańsk
Poland
-----------------------------------------
Ta wiadomość została wysłana z serwera Uniwersytetu Gdańskiego
http://www.ug.edu.pl/
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Received on Wed Jun 20 2018 - 03:00:03 PDT
