On Mon, Dec 02, 2013, Saeed Nasiri wrote:
>
> I have a problem with ionic liquid simulation tutorial.
> It seems that there is problem with saving "amberparameters" command in
> tleap for simulation box (5 Using tLEaP to generate Amber prmtop file).
> I tested that with saving parameters for a box of acetonitrile molecules
> only with the tutorial method and all things are right; I repeated for BMI
> and BF4 ions but the "atom type error" appeared and I don't know why?
Let's try to get as simple a test case as we can. Can you load just the
mol2 and frcmod file for a single BF4 molecule (nothing else), and then save
the prmtop file?
Compare the files you are using to the "bf4.mol2" and "frcmod.bf4" files
that are in the tutorial. If you can't get this to work, give the full
(exact) set of tleap commands that you are using, along with any input files
you have.
I bet that once you see what is going on for a single molecule, you will be
able to create more complex mixtures.
....dac
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Received on Mon Dec 02 2013 - 12:30:03 PST
