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From: Victor Quan Pham <vqp2_at_cornell.edu>
Date: Wed 26 Apr 2000 23:27:47 -0400

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
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