AMBER Archive (2002)

Subject: Re: Error decoding variable

From: Carlos Simmerling (carlos.simmerling_at_sunysb.edu)
Date: Wed Jul 31 2002 - 07:37:46 CDT

It looks like you have set NTR=1 (positional restraints)
and also NMROPT=1 (weight changes/internal coord restraints).
Either you didn't send the entire input file, or you
forgot to add the section for NMROPT=1.
Try setting NMROPT=0. If you want to use NMROPT=1,
you will need a section in the input file for that.
Carlos

----- Original Message -----
From: "Rukman Hertadi" <rhertadi_at_bio.titech.ac.jp>
To: "AMBER Group" <amber_at_heimdal.compchem.ucsf.edu>
Sent: Wednesday, July 31, 2002 6:52 AM
Subject: Error decoding variable

> Dear Amber users
>
> I just tried to equilibrate a system using sander (AMBER 7). The input
file
> as follow:
> &cntrl
> imin=0, nmropt=1,
> ntx=1, irest=0,
> ntxo=1, ntpr=10, ntwr=100,
> ntr=1,
> ntf=1, ntb=1, dielc=1, cut=8.0, scee=1.2,
> nstlim=20000, nscm=100, dt=0.001,
> ntt=1, tautp=2.0,
> tempi=50, temp0=300,
> ntc=1,
> &end
> Group of input atoms
> 10.0
> RES 1 24
> END
> END
>
> But the calculation produced the following error message:
> LOADING THE CONSTRAINED ATOMS AS GROUPS
>
>
> 5. REFERENCE ATOM COORDINATES
>
>
>
> ----- READING GROUP 1; TITLE:
> Warm the system up
>
> rfree: Error decoding variable 1 3 from:
> &cntrl
>
> Can anybody help me to figure out what the meaning of this error? How to
fix
> it?
>
> Thank in advance.
>
> Rukman Hertadi
>
> Laboratory of Biodynamics
> Graduate School of Bioscience and Biotechnology
> Tokyo Institute of Technology
> 4259 Nagatsuta-cho, Midori-ku, Yokohama,
> Kanagawa 226-8501, Japan.
> Phone: +81-45-924-5739
> FAX: +81-45-924-5806
> email: rhertadi_at_bio.titech.ac.jp
>
>
>