[AMBER] Issues with idecomp

From: Adam Mepham <amepham.sympatico.ca>
Date: Sat, 9 Feb 2013 23:55:19 -0500

Hello,

I am attempting to run a sander simulation with idecomp. My input file
is as follows:

  title
  &cntrl
   nstlim =1, nscm=2000,
   ntx=1, irest=0, ntpr=1000,
   tempi=300.0, temp0=300.0, ntt=3, gamma_ln=5.0,
   ntb=0, igb=5, cut=999.0,
   dt=0.001,
   idecomp=1,
   ntc=2, ntf=2,
   ntwr = 10000, ntwx=1000, ntave=1000
  /
  Some residues
  RES 1 123
  END
  Some other residues
  RES 124
  END
  END





However, it appears that the final END card is being seen as a third
group title, because my output is as follows:

    LOADING THE DECOMP ATOMS AS GROUPS

     ----- READING GROUP 1; TITLE:
   Some residues
  GRP 1 RES 1 TO 123
       Number of atoms in this group = 1840
     ----- READING GROUP 2; TITLE:
   Some other residues
  GRP 2 RES 124 TO 124
       Number of atoms in this group = 17
     ----- READING GROUP 3; TITLE:
   END

      rfree: End of file on unit 5




Any suggestions?


-- 
Sincerely,
Adam
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Received on Sat Feb 09 2013 - 21:00:02 PST
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