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
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Fri Sep 05 2003 - 13:53:01 PDT
