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
Received on Mon Mar 03 2003 - 18:53:02 PST
