AMBER Archive (2004)

Subject: AMBER: sander + ew_legal.h

From: Carsten Detering (detering_at_u.washington.edu)
Date: Fri Apr 02 2004 - 19:08:07 CST

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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