[AMBER] Restarting MD production run

From: Soumendranath Bhakat <bhakatsoumendranath.gmail.com>
Date: Sat, 11 Oct 2014 14:21:41 +0200

Dear All;

I am running a long range MD simulation with the following md.in file.

Due to exceed in walltime if the production run stops *can I restart the a
continuation MD to finish the required number of steps by mentioning
irest=1* ?

current md.in file

Equilibration Step of MMP3 (MMMM): stage-1
 &cntrl
  imin= 0,
  irest=0,
  NTX=7,
  ntb=2,
  ntp=1,
  PRES0=1.0,
  TAUP=2.0,
  NTPR=500,
  NTWX=500,
  ntr=0,
  Tempi=300.0,
  Temp0=300.0,
  NTT=3,
  gamma_ln=1.0,
  NTC=2,
  NTF=2,
  cut=12.0,
  nstlim=25000000,
  dt=0.002
 /

-- 
Thanks & Regards;
Soumendranath Bhakat
Researcher
Molecular Modelling and Drug Design Research Group
Discipline of Pharmaceutical Sciences
UKZN, Westville
Weblink: http://soliman.ukzn.ac.za/Home.aspx
Past: Department of Pharmaceutical Sciences
Birla Institute of Technology, Mesra, India
in.linkedin.com/pub/soumendranath-bhakat/15/79b/b9/
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Received on Sat Oct 11 2014 - 05:30:02 PDT