leila karami wrote:
Dear Justin
yes, I deleted my previous "summary_HBmap.dat" before running the modified
script.
Send me your input files (.ndx, .pdb, .xpm) off-list and I will have a look.
Removing the "SOL" conditional is the only thing preventing water H-bonds from
being considered. The exact fix that I gave you worked for someone else a while
back, so I don't know why it's not working for you.
-Justin
--
Leila Karami
Ph.D. student of Physical Chemistry
K.N. Toosi University of Technology
Theoretical Physical Chemistry Group
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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