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