Dear Ambers,
I am running a simple gas-phase minimization, using this input
Minimization of dUMP i the gas-phase
&cntrl
imin=1, maxcyc=1000, ntmin=1, ncyc=500, ntpr=10
&end
and I get the following error message:
Ewald PARAMETER RANGE CHECKING:
parameter skinnb+cutoffnb: (nonbond list cut) has value 0.70000E+01
This is outside the legal range
Lower limit: 0.00000E+00 Upper limit: 0.48712E+01
Check ew_legal.h
I couldn't find any value 0.48712E+01 in the ew_legal.h file.
I have tried one suggestion that I found in the list, namely adding the
box-size and angles
&ewald
a=11.4024000, b=10.4264000, c=9.7424000, alpha=90.0000000,
beta=90.0000000,
gamma=90.0000000
&end
to the input file, but this didn't help.
Does anyone have a suggestion how to solve this (probably fairly simple)
problem?
Thanks in advance,
Carsten
--
Carsten Detering
University of Washington
Seattle, WA 98195
Fon 206.543.5081
Fax 206.685.8665
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Received on Sat Apr 03 2004 - 02:53:00 PST
