[AMBER] Input file for NVT simulation

From: Vaibhav Dixit <vaibs1.gmail.com>
Date: Mon, 22 Apr 2013 13:13:16 +0530

Hello,

I am new to MD simulations using AMBER. I want to know what should be the
paramteres in input files for running a NVT simulation in AMBER.
Is this ok?

polyA-polyT 10-mer: 100ps MD
 &cntrl
  imin = 0, irest = 1, ntx = 7,
  ntb = 2,
  cut = 10.0, ntr = 0,
  ntc = 2, ntf = 2,
  tempi = 300.0, temp0 = 300.0,
  ntt = 3, gamma_ln = 1.0,
  nstlim = 50000, dt = 0.002,
  ntpr = 100, ntwx = 100, ntwr = 1000
 /


This lead to the pressure being zero everytime in simulation. Is it
accepted? Or should I put give any values to NTP, pres0 ?

thanks in advance! 

-- 
*Vaibhav Dixit
*
*Undergraduate Student*
*Chemical Science and Technology*
*Indian Institute of Technology Guwahati,India*
*
*
*Alt Email: v.dixit.iitg.ac.in*
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Received on Mon Apr 22 2013 - 01:00:02 PDT
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