Dear All,
I prepare the "prep" file for several ligands with antechamber.
When the ligand contains an halogen atom (CL for example), the atom name for
this halogen atom is wrote with 4 characters.
Then, I load this "prep" file in Leap. An atom name with 4 characters seems
to be not compatible with Leap because I obtained an error message :
"FATAL: Atom .R<lig 276>.A<CL2> does not have type"
If I edit the "prep" file and modify the atom name from CL29 to CL2, I
successfully pass this step.
Is it a bug or limitation ? What should I do ? Did somebody modify the
antechamber's code or leap's code for this problem ?
Many Thanks
Best regards
Eric ARNOULT
my prep.in :
0 0 2
This is a remark line
molecule.res
lig INT 0
CORRECT OMIT DU BEG
0.0000
1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
....
51 CL29 cl M 50 48 46 1.758 120.465 177.991 -0.04408
...
IMPROPER
....
C26 C28 C27 CL29
DONE
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Received on Fri Jul 22 2005 - 09:53:00 PDT
