AMBER Archive (2009)

Subject: Re: [AMBER] (NTB /= 0 && NTP /= 0) but IFBOX == 0 error

• Previous message: Thomas Cheatham III: "Re: [AMBER] question about ptraj hydrogen bond analysis"
• In reply to: Majeed Shaik: "[AMBER] (NTB /= 0 && NTP /= 0) but IFBOX == 0 error"
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On Wed, Feb 18, 2009, Majeed Shaik wrote:

> I am running a MD simulation of a dimer molecule in gas phase and I get the
> following error
>
> (NTB /= 0 && NTP /= 0) but IFBOX == 0
> This combination is not supported

This seems like a pretty clear error message: a gas-phase simulation
won't have a periodic box (which is why ifbox=0, from the prmtop file),
but you have requested ntb=2, which is for periodic simulations. Try
setting ntb=0, (and also increase your value for "cut").

...dac

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• Previous message: Thomas Cheatham III: "Re: [AMBER] question about ptraj hydrogen bond analysis"
• In reply to: Majeed Shaik: "[AMBER] (NTB /= 0 && NTP /= 0) but IFBOX == 0 error"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]