[AMBER] Shake problem: Coordinate resetting (SHAKE) cannot be accomplished

From: Mele N. <nm10g13.soton.ac.uk>
Date: Mon, 24 Feb 2014 09:45:58 +0000

Hi everyone,

I am trying to equilibrate a box of mixture water DMSO/Water created thanks to packmol software. During the equilibration step I get this error:

vlimit exceeded for step 0; vmax = 128.9242

     Coordinate resetting (SHAKE) cannot be accomplished,
     deviation is too large
     NITER, NIT, LL, I and J are : 0 1 35579 45871 45873

     Note: This is usually a symptom of some deeper
     problem with the energetics of the system.

My input file was:

Equilibration
 &cntrl
  imin=0, irest=0, ntx=1,
  nstlim=100, dt=0.002,
  ntc=2, ntf=2,
  ntb=2, ntp=1, taup=2.0,
  ntpr=1, ntwx=1, ntwr=1,
  ntt=3, gamma_ln=2.0,
  temp0=300.0,iwrap=1,
 /

And my minimization input file was:

minimization
 &cntrl
  imin=1, maxcyc=5000, ncyc=2500,
  cut=10.0, ntb=1,
  ntc=1, ntf=1,
  ntpr=10,
 /

Minimization steps worked without any problems.

Thanks in advance for help,

Regards,

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Received on Mon Feb 24 2014 - 02:00:03 PST
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