AMBER Archive (2007)

Subject: AMBER: Thermodynamic Integration (TI) error: "numgroup must be 2 if icfe is set"

From: S. Jamal Rahi (sjrahi_at_MIT.EDU)
Date: Wed May 16 2007 - 08:22:47 CDT

Hi,

I am trying out the thermodynamic integration tutorials I have found
online:
http://amber.scripps.edu/tutorial/shirts/index.html
or
http://dasher.wustl.edu/bio5476/labs/lab-05/c162.html

Sander is giving me the same error in both cases and I am unable to find
any information about it online:

-----------------------------------------------------------------------
Output file:
....
 numgroup must be 2 if icfe is set

 *** input error(s)
-----------------------------------------------------------------------

In the case of the second tutorial I am following the exact instructions
I find online:
------------------------------------------------------------------------
Input file:
Initial minimization of solvent and solute, 9.0 cut
 &cntrl
  ntx = 1, irest = 0, ntrx = 1, ntxo = 1,
  ntpr = 10, ntwx = 0, ntwv = 0, ntwe = 0,
  icfe = 1, clambda = 0, klambda = 1,

  ntf = 1, ntb = 1,
  cut = 9.0, nsnb = 10,

  ibelly = 0, ntr = 0,

  imin = 1, maxcyc = 1000,
  ncyc = 5000,
  ntmin = 1, dx0 = 0.1, dxm = 0.5, drms = 0.0001,

  nscm = 0,
  t = 0.0, dt = 0.002,

  temp0 = 300.0, tempi = 300.0,
  ig = 71277, heat = 0.0,
  ntt = 0,
  tautp = 0.2,
  vlimit = 20.0,

  ntc = 1, tol = 0.0005,

 &end
------------------------------------------------------------------------

And I start sander by typing:

sander -O -i amber-crown-minall.in -o minall.out -c crown.crd -p
crown.top -r crown_min.crd -inf crown_min.info

Does anybody have any suggestions as to what is going on? I am not sure
what the error means.

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