check to make sure TEMPI is not zero
in the output file- if it is, assign a non-zero
initial temperature or else the velocities are
determined from the force only and ig will
not be used.
Carlos
----- Original Message -----
From: "SEKIJIMA Masakazu" <m.sekijima.aist.go.jp>
To: <amber.scripps.edu>
Sent: Friday, September 05, 2003 7:50 AM
Subject: AMBER: IG value
> Dear AMBER USERS,
>
> I would like to change initial velocity. I tested two input file
> to generate two different velocity. But I only got the same results.
> How should I change my input file.
>
> Thanks!
>
> -----------------------------------------------------------------
> ig593.in (300K, 1fs x 500steps) : MD simulation
> &cntrl
> imin=0, nstlim=500, ntx=1, irest=0,
> ntb=1, cut=8.0, ig=593,
> ntt=1, temp0=300.0, tautp=0.2,
> ntc=2, tol=0.00001, ntf=2,
> ntpr=500, ntwe=500, ntwx=500,
> &end
>
>
> RESULT
>
> NSTEP = 500 TIME(PS) = 155.500 TEMP(K) = 262.88 PRESS = 0.0
> Etot = -56405.5648 EKtot = 11066.2986 EPtot = -67471.8635
> BOND = 396.0129 ANGLE = 982.4465 DIHED = 826.8372
> 1-4 NB = 440.7864 1-4 EEL = 4899.4478 VDWAALS = 8485.5270
> EELEC = -83502.9212 EHBOND = 0.0000 RESTRAINT = 0.0000
> Ewald error estimate: 0.6500E-04
> -----------------------------------------------------------------
>
> -----------------------------------------------------------------
> ig121277.in (300K, 1fs x 500steps) : MD simulation
> &cntrl
> imin=0, nstlim=500, ntx=1, irest=0,
> ntb=1, cut=8.0, ig=121277,
> ntt=1, temp0=300.0, tautp=0.2,
> ntc=2, tol=0.00001, ntf=2,
> ntpr=500, ntwe=500, ntwx=500,
> &end
>
>
> RESULT
>
> NSTEP = 500 TIME(PS) = 155.500 TEMP(K) = 262.88 PRESS = 0.0
> Etot = -56405.5648 EKtot = 11066.2986 EPtot = -67471.8635
> BOND = 396.0129 ANGLE = 982.4465 DIHED = 826.8372
> 1-4 NB = 440.7864 1-4 EEL = 4899.4478 VDWAALS = 8485.5270
> EELEC = -83502.9212 EHBOND = 0.0000 RESTRAINT = 0.0000
> Ewald error estimate: 0.6500E-04
>
> -----------------------------------------------------------------
>
> _________
> Masakazu SEKIJIMA, Ph.D.
> m.sekijima.aist.go.jp
> Computational Biology Research Center (CBRC)
> National Institute of Advanced Industrial Science and Technology (AIST)
> 2-41-6 Aomi, Koto-ku, Tokyo 135-0064 JAPAN
>
>
>
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Received on Fri Sep 05 2003 - 13:53:01 PDT
