AMBER Archive (2006)

Subject: Re: AMBER: rgbmax--something wrong with my input file?

From: tmarch_at_coin.org
Date: Wed Jun 28 2006 - 16:37:19 CDT

Let me know if you don't get any replies & maybe I can send out a similar
question.

Tonight there's a bash at Ginny's. It's Phil's last night teaching, so
people are bringing party food & I made up a certificate of appreciation.
The sangha is giving him $500 as a stipend toward the retreat of his
choice. A pretty nice gift.

After spending a lot of time standing in the kitchen, pre-making as much
as i could of the artichoke dip (i'll just throw it in the oven tonight) &
then messing with font for the certificate until late at night, all the
while suffused with warm feelings, I got mad at him all over again.

I hate passive-aggressive actions (or non-actions). Grrr. So I've got some
reactivity coming up to deal with. It's been quite a week & a half. Lots
of sad or upsetting things. But I'm trying not to get caught in the drama.

Phone ringing, bye, Love, Mom

> Dear AMBER community,
>
> I am having problems running a simple implicit solvent minimization. I
> have
> tried to run the job on two different computers. On the first computer,
> the
> job completed but produced a very strange .out file in which, after a
> point,
> the energy began rotating between -1, -9, and -3. I have attached this
> .out
> file. On the second computer the job crashed with the error: " The
> NAMELIST
> READ statement cannot be completed because item rgbmax is not a member of
> the NAMELIST group cntrl. The program will recover by
> discontinuing further processing of the READ statement..."
>
> I have examined my .in file and I can't figure out how I used "rgbmax"
> incorrectly, or what else I might have done wrong. If anyone could offer
> any
> advice on what mistake I have made, I would be very grateful. My .in file
> is
> pasted below.
>
> Thank you in advance.
>
> Kenley
>
> &cntrl
> imin=1,
> ntx=1,
> ntf=1,
> ntb=0,
> cut=35,
> igb=5,
> rgbmax=30,
> ntr=1,
> ntc=1,
> maxcyc=500,
> ntmin=2,
> restraint_wt=500,
> restraintmask=:* & !@H= & !:WAT
> /
>

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