On Thu, Dec 18, 2014, Francesco Pietra wrote:
> However, leap crashes after loading the impropers of MOL.
Can you say more about "crashes"? There don't seem to be any error messages.
Is there any other indication at the terminal about what happened?
>
> To the extent that it might be relevant, notice that even though leap does
> not complain any more about atom type N* in the syntax "N*", impropers
> involving "N*" were not built.
LEaP only builds impropers if there are corresponding entries in the loaded
parameter sets. Double check that this is the case (assuming you want those
impropers).
>
> I wonder whether N* should be rewritten as "N*" also in the frcmod file,
> other that (as I did) in the script to leap, for example ipropers
No.
....dac
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Received on Fri Dec 19 2014 - 05:30:03 PST
