On Thu, Mar 22, 2018, Rana Rehan Khalid wrote:
>
> I generated the prep file (antechamber -i name.log -fi gout -o name.prepi
> -fo prepi -c resp -s 2) can I convert it from prep to mol2 file. Thanks
I'd use tleap for this:
loadAmberPrep name.prepi
list <- to double check on the name of the unit in the prepi file
saveMol2 <name> name.mol2
Of course, its probably even simpler to just create the unit as a mol2
file in the first place: use "-o name.mol2 -fo mol2" in the command
cited above.
[We encourage people to avoid using the prepi file format when
possible.]
....dac
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Received on Thu Mar 22 2018 - 06:00:03 PDT
