Hi Dac,
I edited mol2 file and uploaded like mentioned in 'help loadMol2'.
I tried 'desc' command and attached leap.log file.
Please advice.
Thanks,Sarah On Thursday, 3 September 2020, 21:29:20 BST, David A Case <david.case.rutgers.edu> wrote:
On Thu, Sep 03, 2020, Sarah Jane wrote:
>
> > loadmol2 HAR.mol2
Loading Mol2 file: ./HAR.mol2
Reading MOLECULE named UNK
Look at the second line of your HAR.mol2 file: it says the the name of
the unit is "UNK". See if changing that to "HAR" helps.
Note that if you type "help loadMol2" in tleap, it gives a different
syntax than the one you use above. I'd suggest following the help
result.
> seq = sequence {ACE HAR NHE}
> Error: sequence: Illegal UNIT named: HAR
Before you do this, use the "desc" command to see what is in the HAR
unit.
...good luck....dac
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- application/octet-stream attachment: leap.log
Received on Mon Sep 07 2020 - 04:30:02 PDT
