[AMBER] TI - SHAKE lists are not compatible in the two groups!

From: Oliver Kuhn <oak.amber.web.de>
Date: Tue, 5 Jan 2010 15:33:35 +0100 (CET)

Hi again.

Sorry for the messed up input file.

Here it is again:

density equilibration
 &cntrl
  imin = 0, ntx = 1, irest = 0,
  ntpr = 2500, ntwr = 10000, ntwx = 0,
  ntf = 1, ntc = 2,
  ntb = 1, cut = 9.0,
  nstlim = 25000, dt = 0.002,
  temp0 = 300.0, ntt = 3, gamma_ln = 5,
  ntp = 0,
  icfe = 1, clambda = 0.1,
  tempi = 0.1, temp0 = 300.0,
  nmropt = 1,
 /
 &wt
  TYPE='TEMP0',
  istep1 = 0, istep2 = 10000,
  value1 = 0.1, value2 = 300.0, /
 &wt TYPE='END' /
  ifsc=1
  crgmask='.1205-1216,2775-2786',
  scmask='.1205-1216,2775-2786',
  noshakemask='.1205-1216,2775-2786',
 &end

greets
Oliver
 
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Received on Tue Jan 05 2010 - 07:00:02 PST
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