running at 800K with constant pressure is causing your system to
boil/evaporate.
you should find work in the literature that successfully did what you want
to do, and follow their methods closely. I suggest equilibrating first at
300K until the pressure and density are stable, then switch to constant
volume for your heating and cooling steps.
2010/2/23 song_jianing_hi <song_jianing_hi.126.com>
> Hi,
> I use nmropt=1 to cool down the system. The following is my input file:
> &cntrl
> imin=0,irest=0,ntx=1,
> ntb=2,pres0=1,taup=2.0,ntp=1.0,
> cut=12.0,ntc=2,ntf=2,
> ntt= 3,gamma_ln = 1.0,
> nstlim=1000000,dt=0.002,
> ntpr = 100, ntwx = 100, ntwr = 1000
> temp0=800,
> nmropt=1,
> /
> &wt type='TEMP0',istep1=0,istep2=800000,
> value1=800.0,value2=358.0,
> /
> &wt type='TEMP0',istep1=800001,istep2=1000000,
> value1=358.0,value2=358.0,
> /
> &wt type='END'
> /
> but errors come up:
> volume of ucell too big, too many subcells
> list grid memory needs to be reallocated, restart sander
> also , density drops from 0.7 g/cc to 0.4g/cc.
> My rst file is produced by ptraj.
>
> How do I fix this problem?
> Thank you very much!
> Jinning Song
>
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Received on Tue Feb 23 2010 - 03:30:03 PST
