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
Received on Wed Jul 31 2002 - 03:52:02 PDT
