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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Received on Fri Feb 20 2009 - 01:11:26 PST
