AMBER Archive (2007)

Subject: AMBER: about MD outputs

From: saccenti_at_cerm.unifi.it
Date: Sun Sep 23 2007 - 06:57:33 CDT

I'm just running my first MD on a 500ps timescale
I'm concerned about this output:

  ntwr=5000,
  ntwx=1000,
  temp0=300.0,
  ntt=1,
  tautp=1,
  ntb=2,
  ntp=1,
  ntc=2,
  ntf=2,
  nrespa=1,
  cut=10.0,
 &end

--------------------------------------------------------------------------------
   1. RESOURCE USE:
--------------------------------------------------------------------------------

| Flags:
 getting new box info from bottom of inpcrd
| INFO: Old style inpcrd file read

| peek_ewald_inpcrd: Box info not found in inpcrd
|Largest sphere to fit in unit cell has radius = 0.000

This is the only file produced in 24h calculation.

I run the following:
/prog/amber9/exe/sander -O -i dinamica.in -o MNK1.dinamica.out -p
prm_2.top -c MNK.system.rst -r MNK1.sys.din.rst -x MNK1.sys.din.crd

There is come bug??

Many thanks
edo 

-- 
Dr Edoardo Saccenti
CERM Magnetic Resonance Center
University of Florence
Fiorgen Foundation
Via Luigi Sacconi n° 6
50019 Sesto Fiorentino
(FI) Italy
Tel: +39 055 4574281

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