On Tue, Aug 16, 2011, Matias Factorovich wrote:
>
> My problem is the the box seem to have a unusual number of
> cavities so that in the end The Henry constant is much smaller that what
> it should be comparing whit previous works.
Are you sure you have equilibrated the water fully? What is the density you
have?
....dac
> I olso give the input for the Energy calculation if the box with the
> solute &cntrl imin=0,irest=0,ntx=1,
> ntb=2,ntp=1,
> NSTLIM= 1, DT=.000000001, NTC=2,NTF=2,nrespa=1,
> ntt=1,tempi=200.0,temp0=300.0, tautp=0.000000001, taup=99999999999999999999, ntpr=1,ntwx=1,ntwv=0,ntwe=1, iwrap=1,
> cut = 8.0
> &end
> Note that the timestep is very short in order to avoid relaxation of
> the sistem.Olso I need to work at NVT and measure the pressure so I put
> ntb=2 and ntp=1, but a very large taup
I don't think you will get correct pressures this way; you are essentially
randomizing the velocities at 200K (tempi). The value of tautp is also
completely weird, but maybe for a single step of dynamics it doesn't matter.
Is it not simpler to set imin=1 and ask for a single step of minimization?
....dac
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Received on Tue Aug 16 2011 - 13:30:02 PDT
