Talk:Structure-based mutation analysis (PKU)

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Revision as of 21:15, 24 June 2012 by Hollizeck (talk | contribs)

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!

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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)