AMBER Archive (2002)

Subject: Sander rfree error

From: kxg2248_at_njit.edu
Date: Mon Dec 30 2002 - 16:58:19 CST

I ran some test runs of minimization before trying this, but now I am
getting an error associated with the belly atom definition when I try
MD. I am new to using AMBER 7, so hopefully it is a simple error or typo.

I noticed a similar message on the AMBER message board, but I wasn't able
to troubleshoot my error. Following my signature are the error message and
the mdin file.

Thanks,
K. Gilbert
NJIT

Error at the end of mdout:
...
LOADING THE BELLY ATOMS AS GROUPS

----- READING GROUP 1; TITLE:

      rfree: Error decoding variable 2 2 from:
Group input

<mdin follows...>
MD run with belly
  &cntrl
   ntb=0, nstlim = 500,
   ntpr = 100,
   cut=15.0, igb=0,
   ntwr=100000, ntwx=100,
   ntx=1, irest=0,
   ntc=1, ntf=1, tol=0.00001,
   dt=0.002,
   ibelly=1,
   tempi=313.2,temp0=313.2,
   ntt=1,

   imin=0, maxcyc=10,ncyc=100,
  &end

  Group input
  500.0
  RES 3 4
  END
  END