On Thu, Nov 26, 2009, Simon Becker wrote:
>
> yes I see that the frcmod and the .in files really look different, and
> I'm having a hard time understanding what is what and identifying the
> bits I have to change. Any pointers would be highly appreciated.
There *is* a learning curve here. File formats are discussed on the Amber web
page.
>
> In related news: can I use leap to delete the 6th binding site of the
> heme_all modell and add an additional charge? Or delete the fe's zero
> order bonds? Is this even possible?
Yes, you should be able to do this.
...good luck...dac
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Received on Mon Nov 30 2009 - 05:30:06 PST
