Hi
I am runing the tleap
but at the end i get following message
Added missing heavy atom: .R<CTRP 191>.A<OXT 25>
total atoms in file: 2681
Leap added 226 missing atoms according to residue templates:
1 Heavy
225 H / lone pairs
Total unperturbed charge: 6.000000
Total perturbed charge: 6.000000
ERROR: syntax error
Checking Unit.
WARNING: The unperturbed charge of the unit: 6.000000 is not zero.
-- ignoring the warning.
Building topology.
Building atom parameters.
Building bond parameters.
Building angle parameters.
Building proper torsion parameters.
Building improper torsion parameters.
total 581 improper torsions applied
Building H-Bond parameters.
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
CTRP 1
NMET 1
)
(no restraints)
Quit
struct_calc/amber>
and finaly i am not getting the topology file and the restraint file
what could be the problem
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Received on Wed Jul 25 2007 - 06:07:33 PDT
