Talk:Structure-based mutation analysis (PKU)
This is just a place to add criticism and or positive feedback so we Jonathan and Sebastian have a possibility to improve. Please note, that we wont be able to adress all matters immediately but we will address them eventually!
Just noticed that you used charmm27. When you use this force field the output from g energy misses angles. Also the number of the potential attribute is shifted 1 is Bond, 2 is "U-B" and 12 is "dont know right now". The potential is number 13. Im not sure what exactly U-B is but i think angle would be given when choosing the attributes Joerdensv
- Ahead of you: Fixed the potential energy, still trying to figure out the "angle" option. Thx anyway! Boidolj 14:14, 24 June 2012 (UTC)