Hi there I'd like to implement the Hydrogen bonding database potential of grishaev and Bax (JACS 126 7281 2004) during a structure calculation in xplor-nih 2-13. I understand it to be the hbdb term. I have implemented the hbda term of Nico Tjandra and would like to do the same for the other. I tried to implement it similarly as:
hbdb nres 800 class back @hbdb.tbl force 500.0 end and turn it on as hbdb. when I do either or both it severely winges - hence my message. Can somebody tell me the syntax for the hbdb term and how to define the H bond file? I have defined the H bonds like this as in Nicos way? assign (resid 72 and name n)(resid 72 and name hn) (resid 107 and name o) !sheet Many thanks James Swarbrick Melbourne, Oz.
