AMBER Archive (2002)

Subject: Re: NTX / IREST inconsistency

From: David A. Case (case_at_scripps.edu)
Date: Fri Oct 04 2002 - 10:35:07 CDT

On Fri, Oct 04, 2002, Bimo Ario Tejo wrote:
>
> # unconstrained simulation with constant pressure
> &cntrl
> ntx=1, irest=1, ig=10, ntpr=50, ntwr=1000, iwrap=0, ntwx=250,
> ntf=2, ntc=2, tol=0.00000001, ntb=2, igb=0,
> nstlim=1000000, dt=0.001,
> tempi=300.0, temp0=300.0, ntt=1, tautp=0.8,
> ntp=1, pres0=1.0, taup=1.0,
> &end
>
> BUT I got this error message in output file:
>
> NTX / IREST inconsistency

Since you are not restarting the trajectory, set irest=0. (With irest=1,
tempi is ignored, since the program plans to use the velocities from the input
file.)

NTX=1 and IREST=1 *are* inconsistent, and the program is correctly pointing
this out.

..dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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