Dear AMBER users,
I have a special system which is butadiene-acrylonitrile-butadiene
monomer solvated with TIP3PBOX. I exactly followed Tutorial B4 (sustiva
solvated with TIP3PBOX) to make prmtop and inpcrd. Then I tried to run
sander, but I failed to run. The end on output file said "Error:
ifbox=2 in prmtop but angles are not correct." Attached are prmtop,
inpcrd, out, and 2 pdb files (one for original
butadiene-acrylonitrile-butadiene monomer, and one for monomer solvated
with water which I recreated using ambpdb command). I appreciate if
anyone could tell me what is wrong. I am new AMBER user and trying to
apply AMBER code to model polymer - organic solvent interaction. I
created this system as a 1st step to examine if AMBER can be used for my
research.
Thank you.
Takahiro Yamada, Ph.D.
Research Chemist
Environmental Engineering Group
University of Dayton Research Institute
takahiro.yamada.udri.udayton.edu
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- application/octet-stream attachment: bnb3.out
- application/octet-stream attachment: bnb3.PDB
Received on Sun Nov 18 2007 - 06:07:52 PST
