Hi Amber users,
I run Sander to do MD for one molecule in vacuun using PME. The md.in file
is as follows:
aot and Na+ MD in-vacuo, 10 angstrom cut off
&cntrl
imin = 0, irest = 0, ntx = 1,
ntb = 1,
cut = 10.0,
ntc = 2, ntf = 2,
ntt = 3, gamma_ln = 1.0,
tempi = 0.0, temp0 = 0.0
nstlim = 1, dt = 0.000001,
ntpr = 1, ntwx = 1, ntwr = 1
/
And get the error message in md.out like this:
| Flags:
getting new box info from bottom of inpcrd
peek_ewald_inpcrd: Cannot Deduce box info from inpcrd. Too few atoms
|Largest sphere to fit in unit cell has radius = 0.000
Why is this happening?
Thanks a lot.
Justin
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Received on Wed Sep 13 2006 - 06:07:08 PDT
