Hello:
I use the amber14 tleap to generate an inpcrd file. I shows the
following message:
"
Checking Unit.
WARNING: There is a bond of 0.284304 angstroms between:
------- .R<NAP 262>.A<C1B 12> and .R<NAP 262>.A<N9A 13>
WARNING: There is a bond of 0.255071 angstroms between:
------- .R<NAP 520>.A<C1B 12> and .R<NAP 520>.A<N9A 13>
WARNING: The unperturbed charge of the unit: -0.993997 is not zero.
-- ignoring the warnings.
Building topology.
Building atom parameters.
Building bond parameters.
Building angle parameters.
Building proper torsion parameters.
Building improper torsion parameters.
total 1492 improper torsions applied
Building H-Bond parameters.
Incorporating Non-Bonded adjustments.
Not Marking per-residue atom chain types.
Marking per-residue atom chain types.
(Residues lacking connect0/connect1 -
these don't have chain types marked:
res total affected
CTYR 2
NAP 2
NSER 2
OCT 1
WAT 11317
)
(no restraints)
"
The inpcrd file is not generated right. It misses several coordinate
information as well as the box information.
I'm wondering if anyone can tells me why?
Thanks a lot!
--
Li Xiao
University of California, Irvine
Email: xiaoli19871216.gmail.com
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Received on Sun Jul 27 2014 - 13:30:02 PDT
