AMBER Archive (2003)

Subject: GIBBS - Non periodic simulations.

From: Miguel de Federico (miguel_at_qorws1.uab.es)
Date: Mon Mar 03 2003 - 12:08:03 CST

 I have tried to run a PMF calculation in vacuo, (ntb=0) and I have seen
no energy report nor in the POUT file, neither in the MICSTAT file.
Until now I had run PMF runs in explicit water without any problem...
Could anybody tell me how to get energies reported?

 And another question: In the manual I haven't read anything concerning
the use of continuum solvent models with GIBBS. It's possible to run a
FEP calculation in GIBBS using continuum solvent model?

 Thank you,

Miguel.

-------------------------------------------------
 Here is the input file:

 vacio
Temperatura constante 298k
 &cntrl
  ntx=5, ntb=0, ntwx=2000,
  ntt=1, temp0=298.0, tautp=0.2, dt=0.002
  ntp=0,
  nstlim=-1,
  ntc=2, scee=1.2,
  ntpr=2000, ndmpmc=5,
  ncorc=1, intprt=1,
  almdel=0.01, isldyn=-3, nstmeq=1000, nstmul=1000,
  itimth=0,
 &end
  128 127 0 0 0 0 2 1.00000 0.00000
  10.0000 6.67000 10.0000 20.00000