AMBER Archive (2008)

Subject: AMBER: Constrained group

From: fatima.chami_at_durham.ac.uk
Date: Mon Jun 30 2008 - 04:54:02 CDT

Dear Amber's users

I am using the PMEMD to run a system with some residues hold fixed. The program
read correctly the group of residues I specified in the input file but did not
stop there...it continued to read the second group for some reasons despite the
'END' card.
I copied the input file here:
 &cntrl
  imin = 0, ntb = 1,
  igb = 0, ntpr = 1000, ntwx = 4000,
  ntt = 3, gamma_ln = 1.0,
  tempi = 0.0, temp0 = 300.0
  nstlim = 1000000, dt = 0.001,
  cut = 12, iwrap = 0, ntr = 1
 /
 Hold the Edicols
 500.0
 RES 1 144
 END
 END
--------------------------------------------------
I copied the last line of the output file:

   LOADING THE CONSTRAINED ATOMS AS GROUPS

   5. REFERENCE ATOM COORDINATES

                                                                                  
    ----- READING GROUP 1; TITLE:
  Hold the Edicols

     GROUP 1 HAS HARMONIC CONSTRAINTS 500.00000
 GRP 1 RES 1 TO 144
      Number of atoms in this group = 5328
    ----- READING GROUP 2; TITLE:
  END

     rfree: End of file on unit 5

----------------------------------------------
any ideas on what went wrong here ..please

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