[X-plor] hbuild selection

Goult, B.T. btg1 at leicester.ac.uk
Wed Aug 2 07:03:46 EST 2006


I am new to Xplor-NIH and am trying to perform some simulations.

Ideally, I want to use hbuild to add in specific protons to my protein,

i.e. 1. Just to add in the NHs
     2. just the methyl groups
     3. The NHs and the methyl groups.

Is it possible to do this by altering the line 

selection=( hydrogen ) 

in hbuild or do I need to do this another way? If so what is the best way to do this?

Also, is there a specific name to select all methyl groups or will I need to specify them each individually by residue and molecule?



More information about the X-plor mailing list