AMBER Archive (2004)

Subject: AMBER: Reproducing the energy during restart in MD!

From: Pradipta Bandyopadhyay (pradipta_b_at_mail.jnu.ac.in)
Date: Wed May 19 2004 - 01:33:27 CDT

Hi,

  How to recalculate the last point of my trajectory using IRES=1?
It seems NSTLIM=1 means 1 MD step. I just want to check the
last point of my trajectory and get the energy in a new calculation
without doing any MD (something like NSTLIM=0 - I tried this
but output says NSTEP=1 ).

thanks.

       Pradipta

-------------------------------------------

I am using AMBER 7

my restart input is:

&cntrl
   IREST = 1, ibelly= 0,
   IG=71277,
   NTX = 5,
   IGB=1,
   NTB = 0,
   NTT = 0, TAUTP = .5,
   TEMPI = 300.0,
   TEMP0 = 300.0,
   DTEMP = 0.0, NTP = 0,
   NSTLIM= 1, DT = .001,
   NTC = 2,
   NTF = 2,
   NTPR = 1, NTWX = 5,NMROPT =0,
   NTR=0
 &end

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