AMBER Archive (2003)

Subject: Re: AMBER: IG value

From: David A. Case (case_at_scripps.edu)
Date: Fri Sep 05 2003 - 09:46:58 CDT

On Fri, Sep 05, 2003, SEKIJIMA Masakazu wrote:
>
> I would like to change initial velocity. I tested two input file
> to generate two different velocity. But I only got the same results.
> How should I change my input file.
>
> ig593.in (300K, 1fs x 500steps) : MD simulation
> &cntrl
> imin=0, nstlim=500, ntx=1, irest=0,
> ntb=1, cut=8.0, ig=593,
> ntt=1, temp0=300.0, tautp=0.2,
> ntc=2, tol=0.00001, ntf=2,
> ntpr=500, ntwe=500, ntwx=500,
> &end

You need to set tempi to something other than its default value of 0. With
the input file above, you are starting from zero velocities (T=0), no matter
what value of ig you set.

..good luck....dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
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