Dear Amberers:
I encountered a strange problem in running MD
Equilibration on the whole system . My job is normaly
ended ,the .out file is complete.but when i see the
.mdcrd file by using VMD ,it just display a part of
the trajectiory. when i run ptraj to calculate the
RMSD,it displays that:
ERROR in readAmberTrajectory(): Set #48 has coordinate
out of bounds (i.e. *****'s)
PTRAJ: Successfully read in 47 sets and processed 47
sets.
the total sets is not 47 sets ,but 1000 sets .
here is my .in file:
&cntrl
imin = 0, irest = 1, ntx = 7,
ntb = 2, pres0 = 1.0, ntp = 1,
taup = 2.0,
cut = 10, ntr = 0,
ntc = 2, ntf = 2,
tempi = 356.65, temp0 = 300.0,
ntt = 1,
nstlim = 250000, dt = 0.002,
ntpr = 250, ntwx = 250, ntwr = 1000
/
I repeated it 3 times ,i encountered this every time
.
Could you please give me a suggestion?
Thank you very much in advance !
xiphias
__________________________________________________
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Received on Tue Jan 17 2006 - 06:10:05 PST
