AMBER Archive (2006)

Subject: AMBER: Error in Running Sander

From: Jianhui Tian (tianj_at_rpi.edu)
Date: Mon Sep 11 2006 - 08:52:39 CDT

('binary' encoding is not supported, stored as-is) 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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