step 1 energies are not printed when you restart.
you could use a very small time step so that step 1
is essentially unchanged, or else use irest=0 to get step 0
energy.
carlos
----- Original Message -----
From: "Pradipta Bandyopadhyay" <pradipta_b.mail.jnu.ac.in>
To: <amber.scripps.edu>
Sent: Wednesday, May 19, 2004 2:33 AM
Subject: AMBER: Reproducing the energy during restart in MD!
> 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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Received on Wed May 19 2004 - 14:53:00 PDT
