AMBER Archive (2008)

Subject: RE: AMBER: PB Bomb in pb_atmlist(): maxnba too short

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Fri Feb 08 2008 - 10:53:56 CST

Hi Eduardo,

Unfortunately QMMM is not compatible with Poisson Boltzman (igb=10)
Supported IGB options for QMMM are igb=1 to 7.

All the best
Ross

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> -----Original Message-----
> From: owner-amber_at_scripps.edu
> [mailto:owner-amber_at_scripps.edu] On Behalf Of Eddie Mende
> Sent: Friday, February 08, 2008 05:22
> To: amber_at_scripps.edu
> Subject: AMBER: PB Bomb in pb_atmlist(): maxnba too short
>
> I have this error output
>
> PB Bomb in pb_atmlist(): maxnba too short
>
>
> any idea what is going on?
>
> Eduardo
>
>
> here is the input file
>
>
> MD equilibration from t0 to 10 K
> &cntrl
> imin=0, irest=0,
> nstlim=1000,dt=0.001, ntc=1,
> ntpr=50, ntwx=50, ntwv=50,
> cut=20, ntb=0, igb=10,
> ntt=3, gamma_ln=0.0,
> tempi=0.0, temp0=50,
> ifqnt=1
> /
> &qmmm
> qmmask=':14,15,16',
> qmcharge=-3,
> qmtheory=3,
> qmcut=15.0,
> WRITEPDB=1,
> PRINTCHARGES=1,
> /
>
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