[AMBER] Amber 12 pmemd.MPI doesn't produce distance output

From: Sajeewa Pemasinghe <sajeewasp.gmail.com>
Date: Sat, 16 Nov 2013 11:26:07 -0500

Hi all,

I am running umbrella sampling calculations with generalized born implicit
solvation using amber12 pmemd.MPI using the following input file. The
simulation is running ok but it doesn't produce the distance output after
each 100 steps as requested by the input file.

Umbrella sampling of a distance
  ntx=1, irest=0,igb=8,saltcon=0.2,gbsa=1,
  ntpr=100, ntwx=1000, ntwr=100,nsnb=1,
  nstlim=1000000, t=0.00, dt=0.00100,
  ntc = 2, ntf = 2,tol=0.000001,
  ntb = 0,
  ntt=3, temp0=300, tempi=300, ig=30759,gamma_ln=4, vlimit=20.0,
  cut = 40.0,
 &wt type='DUMPFREQ',istep1=100 /
 &wt type='END' /

The output is readily given in amber11 and amber10 but not in amber 12.
Could anybody please suggest if I have overlooked something?

Thank you very much in advance

Sajeewa Dewage
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Received on Sat Nov 16 2013 - 08:30:02 PST
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