PME

From: Andrew Aird <a.aird_at_physik.uni-stuttgart.de>
Date: Tue 31 Oct 2000 13:34:16 +0100

Dear Amber users

I have a problem with the usage of the PME-method in sander (Amber6). I'd like
to do a MD without solvent and no periodicity ... (6500 atoms)

This is my input-file:
(the *.prmtop and *.prmcrd were created using leap)

MD test-run: PME, no GB, 10ps, no periodicity, shake on hydrogens, 1fs timestep
 &cntrl
  igb = 0, ntb = 0, ntpr = 50, ntwx = 50,
  cut = 8.0, ntc = 2,
  tempi = 0.0, temp0 = 300.0, ntt = 1, tautp = 0.5,
  imin = 0,
  nstlim = 10000, dt = 0.001,
 &end
END

The output-file looks something like this:

MD test-run: PME, no GB, 10ps,no periodicity, shake on hydrogens, 1fs timestep
      1. RESOURCE USE:
   EWALD SPECIFIC INPUT:
 -------------------------------------------------
 NO EWALD INPUT FOUND: USING DEFAULTS
 -------------------------------------------------
     Largest sphere to fit in unit cell has radius = nan

 Ewald PARAMETER RANGE CHECKING:
 parameter skinnb+cutoffnb: (nonbond list cut) has value 0.90000E+01
 This is outside the legal range
 Lower limit: 0.00000E+00 Upper limit: NAN
 Check ew_legal.h

I've already looked at the specified file but it didn't help a lot...

Thanks a lot in advance

Andrew



---------------------------------------------------
Andrew Aird
3.Physikalisches Institut
Universitšt Stuttgart
Pfaffenwaldring 57
D 70569 Stuttgart
e-mail: a.aird_at_physik.uni-stuttgart.de
---------------------------------------------------
Received on Tue Oct 31 2000 - 04:34:16 PST
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