AMBER Archive (2003)

Subject: AMBER: IG value

From: SEKIJIMA Masakazu (m.sekijima_at_aist.go.jp)
Date: Fri Sep 05 2003 - 06:50:05 CDT

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_at_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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