AMBER Archive (2009)

Subject: Re: [AMBER] xmin

From: Peter Varnai (p.varnai_at_sussex.ac.uk)
Date: Sun May 17 2009 - 19:58:00 CDT

Dear Scott,

I am surprised that you could run test/dhfr/Run.dhfr.min just by
adding ntmin=3. I had to tinker a bit more to make it run:

 &cntrl
   ntx=7, irest=1, ntmin=3,
   ntc=1, ntf=1,
   imin=1, ntb=0, cut=10.,
   ntpr=1, ntwr=10000, maxcyc=500, drms=0.01,
 /

but it stops early:

   NSTEP ENERGY RMS GMAX NAME NUMBER
     22 -6.0115E+04 4.2326E+00 3.7434E+01 H1 20157

 BOND = 5167.9651 ANGLE = 717.5174 DIHED = 858.5201
 VDWAALS = 8959.3791 EEL = -82962.3361 HBOND = 0.0000
 1-4 VDW = 500.2248 1-4 EEL = 6644.0066 RESTRAINT = 0.0000

Peter

On Sun, 17 May 2009, Scott Brozell wrote:

> Hi,
>
> On Thu, May 14, 2009 at 10:29:09PM +0100, Peter Varnai wrote:
> >
> > I noticed that that xmin minimiser (amber 10) terminates the cycles
> > before it reaches either maxcyc or drms. It prints RMS=0.0 values
> > along the cycles except in the 'final results'. It does not seem to be
> > able to handle periodic systems. Is there a way to force xmin to reach
> > maxcyc or drms?
>
> There is a problem at the least with the RMS.
> However, using ntmin=3 in test/dhfr/Run.dhfr.min does terminate at maxcyc=5
> For bug reporting purposes what range of maxcyc or drms have you tried ?
>
> It may take a while for me to get to this.
> Thanks for the report,
> Scott
>
>
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