Hi!
I am trying to run sander for the first time, with a pretty simple
molecule (PMMA 20mers). The md.in file is exactly the same as that of
the
example input file for a plain md run. But I get these statements in
the
output file. Please tell me what else I might need. thanks.
*************************************************************
File Assignments:
|MDIN : md.in
|MDOUT: md.out
|INPCR: INPUT/20mers.crd
|PARM : INPUT/20mers.top
|RESTR: restrt
|REFC : refc
|MDVEL: mdvel
|MDEN : mden
|MDCRD: mdcrd
|MDINF: mdinfo
Here is the input file:
molecular dynamics run
&cntrl
imin = 0, irest = 1, ntx = 7,
scnb = 8.0, scee = 1.2, cut = 9.0,
ntt = 1, temp0 = 300.00, tautp = 0.2,
ntp = 2, taup = 0.2,
ntp = 2, ntc = 4, ntf = 2, nsnb = 25,
nstlim = 5000,
ntwe = 100, ntwx = 100, ntpr = 200,
&end
molecular dynamics run
1. RESOURCE USE:
getting box info from bottom of parm
getting new box info from bottom of inpcrd
| peek_ewald_inpcrd: Box info not found in inpcrd
EWALD SPECIFIC INPUT:
| Using the SGI specific (ZFFT3D) Fast Fourier Transform
-------------------------------------------------
NO EWALD INPUT FOUND: USING DEFAULTS
-------------------------------------------------
Largest sphere to fit in unit cell has radius = 0.000
Ewald PARAMETER RANGE CHECKING:
parameter skinnb+cutoffnb: (nonbond list cut) has value 0.10000E+02
This is outside the legal range
Lower limit: 0.00000E+00 Upper limit: 0.00000E+00
Check ew_legal.h
Received on Wed Apr 26 2000 - 20:27:47 PDT
