AMBER Archive (2002)

Subject: Re: group input in ANAL

From: Mite51 (mite51_at_hotmail.com)
Date: Sat Jan 26 2002 - 15:09:46 CST

I can never tell if these messages are porn spam or not :P
If it wasnt for the amber group mail address I would never have found it in
my spam folder..Anyone ever think of changing the name?

Jason

----- Original Message -----
From: "Elizabeth K. White" <ekwhite_at_goober.cs.colorado.edu>
To: "AMBER help list" <amber_at_heimdal.compchem.ucsf.edu>
Sent: Friday, January 25, 2002 2:11 PM
Subject: group input in ANAL

> I am having a hell of a time getting ANAL to believe in my groups for
> energy decomposition. I can find other emails to the list from people who
> had this problem, but there are no replies to enlighten me. Can anyone
> give me a hint about this?
>
> Many thanks, E
>
> My analin file is this:
>
> TITLE 'PGB'
> 1 0 0 0 5 1
> 0 0.0 0.0 0.0 0.0
> 1 0 1 0 50 0
> 15. 2.0 1.2 4.0
> 1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
> IOPT 'ENERGY'
> TITLE pgb1
> RES 1 10
> END
> TITLE rest
> RES 11 999
> END
> END
> STOP
> It reads in the coordinates, but not the groups. Here's the analout:
>
> ---------------------------------------------------------------
> Amber 5.0 ANAL: Static Analysis for Energy/Structure UCSF 1997
> ---------------------------------------------------------------
>
>
>
> 1. RESOURCE USE:
>
>
> Memory Use Allocated Used
> Real 500000 241031
> Integer 800000 169149 (static)
>
> | Max Nonbonded Pairs: 630851 packed 1 to a machine word
>
>
> 2. DATA CONTROL:
>
> TITLE 'PGB'
>
> NTX = 1 NTXO = 0 NRC = 0
> NRCX = 0 NGRPX = 5 KFORM = 1
>
> NTB = 0 BOXX = 0.000 BOXY = 0.000
> BOXZ = 0.000 BETA = 0.000
>
> NTF = 1 NTID = 0 NTN = 1
> NTNB = 0 NSNB = 50 IDIEL = 0
>
> RCUT = 15.00 SCNB = 2.00
> SCEE = 1.20 DIELC = 4.00
>
> IMAX EBMAX EANMAX EDIHMAX ENB14MAX
> 1 0.00 0.00 0.00 0.00
>
> EEL14MAX ENBMAX EELMAX EHBMAX ECONSMAX
> 0.00 0.00 0.00 0.00 0.00
>
>
> 3. A T O M I C C O O R D I N A T E S
>
>
>
>
> NUMBER OF ATOMS = 12463
>
>
>
>