AMBER Archive (2009)

Subject: Re: [AMBER] heme (united-atom)

• Previous message: case: "Re: [AMBER] problem with FAD in tleap"
• In reply to: Simon Becker: "Re: [AMBER] heme (united-atom)"
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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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• Previous message: case: "Re: [AMBER] problem with FAD in tleap"
• In reply to: Simon Becker: "Re: [AMBER] heme (united-atom)"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]