Dear Jason and Bill
Thanks for your reply, I have found the reason why I was having MOL in
the output. When I carefully look at the library file I found MOL
written in some lines as shown below, and this MOL was initially
coming from the antechamber output when I created a mol2 file. It was
my mistake not an error or bug in tleap. Thanks again for your
support.
..................
"R" 1 "A" 31
"R" 1 "A" 32
!entry.LIG.unit.name single str
"MOL"
!entry.LIG.unit.positions table dbl x dbl y dbl z
5.233000 -0.724000 0.0
........................
!entry.LIG.unit.residues table str name int seq int childseq int
startatomx str restype int imagingx
"MOL" 1 33 1 "?" 0
!entry.LIG.unit.residuesPdbSequenceNumber array int
0
On 30 March 2010 22:48, Bill Ross <ross.cgl.ucsf.edu> wrote:
>> Here are few lin how ligand entry look like in PDB
>
> I think all input files to leap plus a leap script to
> load and saveamberparm would be required to debug your
> situation.
>
> Bill
>
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Received on Wed Mar 31 2010 - 07:00:07 PDT
