This sounds like there is a specification in mdin that should not be there.
Can you post the contents of that file? IFBOX is a (mostly) deprecated flag
in the prmtop. ntb is likewise deprecated in mdin in almost all instances.
Brian
On Tue, Jun 10, 2014 at 11:58 AM, James Starlight <jmsstarlight.gmail.com>
wrote:
> Dear Amber users!
>
> I've faced with the problem during second (in npt) heating of the rhodopsin
> taken from the membrane tutorial with all tutorial inputs.
>
> Ewald parameters:
> verbose = 0, ew_type = 0, nbflag = 1, use_pme
> = 1
> vdwmeth = 1, eedmeth = 1, netfrc = 1
> Box X = 81.356 Box Y = 80.002 Box Z = 70.550
> Alpha = 90.000 Beta = 90.000 Gamma = 90.000
> NFFT1 = 84 NFFT2 = 84 NFFT3 = 72
> Cutoff= 10.000 Tol =0.100E-04
> Ewald Coefficient = 0.27511
> Interpolation order = 4
> | ERROR: the combination ntb != 0, ntp != 0, ifbox == 0 is not supported!
> Input errors occurred. Terminating execution.
>
> what should I change in the 02-heating.in file and what is ifbox == 0
> which
> I could not find in manual ?
>
>
> James
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>
--
================================ Current Address =======================
Brian Radak : BioMaPS
Institute for Quantitative Biology
PhD candidate - York Research Group : Rutgers, The State
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radak004.umn.edu :
radakb.biomaps.rutgers.edu
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Received on Tue Jun 10 2014 - 09:30:04 PDT
