Dear all,
I am performing energy minimization using sander.
The input is:
*.....*
ntf=1, ntb=2, ntp=1,
cut=9.0, nsnb=10,
ntc=1,
&end
I am getting the output as:
*.....*
Ewald PARAMETER RANGE CHECKING:
parameter skinnb+cutoffnb: (nonbond list cut) has value 0.11000E+02
This is outside the legal range
Lower limit: 0.00000E+00 Upper limit: 0.98022E+01
Check ew_legal.h
I used to perform successful minimization using previous version of sander
with
cut=9.0 , nsnb=10
why i am not able to do the same with sander from ambertools16?
Mr. Prayagraj Fandilolu
Research Scholar,
Structural Bioinformatics Unit
Department of Biochemistry
Shivaji University, Kolhapur - 416004
(MS) India
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Received on Thu Sep 01 2016 - 05:00:03 PDT
