On Mon, Aug 12, 2013, Hiromasa WATANABE wrote:
>
> antechamber sometimes generates different(wrong) atom types and
> force field parameters even if we use same molecule structures.
> Results with AmberTools12 are as follows:
>
> (molecule 1)
> cc
> cd h4
> cc c2
> cd oh ho
> cc
>
>
> (molecule 2, which is created by shuffling lines of molecule 1)
> cd
> cc h4
> cd c2
> cc oh ho
> cd
>
> Would you let me know why this happens?
> What should I do for getting right result?
I don't see anything wrong here, at least that is very obvious. Can you be
more explicit about what problem you see? (Swapping "cc" and "cd" should have
no effect.)
...dac
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Received on Mon Aug 12 2013 - 05:00:02 PDT
