Dear Amber users,
I am trying to run 1ns simulations on my explicitly solvated protein system. But
when I try to run sander with high system temperatures (more then 500K)sander
gives out an error saying that:
volume of ucell too big, too many subcells
list grid memory needs to be reallocated, restart sander
I am also aware that the density continuously falls during the constant pressure
run. I have performed constant volume runs (prior to const P run)for at least
100ps (even tried 200ps) but I still get the same result. Here is my input
file:
&cntrl
imin = 0, irest = 1, ntx = 7,
ntb = 2, pres0 = 1.0, ntp = 1,
taup = 20.0,
cut = 10, ntr = 0,
tempi = 600.0, temp0 = 600.0,
ntt = 1,
nstlim = 1000000,
ntpr = 5000, ntwx = 5000, ntwr = 5000
/
Any kind of help really appreciated...
Thanks,
Murat Cetinkaya
PennState Univ, UP
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Received on Mon Oct 18 2004 - 16:53:00 PDT
