Dear Amber experts,
Thank you for your help! I have successfully established the corresponding prmtop and inpcrd files of heme-contained protein with the heme parameters provided by David A Case. After I had run MD simulation, I tried to calculate free energy using mmpbsa.pl or mmpbsa.py. Unfortunately, a problem arises which said“Bad atom type: FE”when I used mmpbsa.pl and mmpbsa.py modules. I wanted to know what should I do to solve this problem and whether there is existing Fe parameter when using those two modules.
I'm confused , can you help me?
Thank you,
Allen
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jun 21 2016 - 01:30:03 PDT
