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 - 03:00:02 PST
