AMBER Archive (2007)

Subject: AMBER: Hello

From: Eddie Men (pckboy_at_gmail.com)
Date: Fri Nov 23 2007 - 20:44:05 CST

I am trying to run a script for
Langevin Molecular dynamics from the manual
Self-guided Langevin dynamics run
&cntrl
imin=0, irest=0, ntx=1,
ntt=3, temp0=300.0,gamma_ln=10.0 ,
ntc=3, ntf=3,
nstlim=500000,
ntwe=100, ntwx=100, ntpr=200,
isgld=1, tsgavg=0.2,tempsg=1.0
/

I got an error show below, anyone has any idea what is wrong with this?

Kind regards

 APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
 using 5000.0 points per unit in tabled values
 TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960
 ---------------------------------------------------
| Local SIZE OF NONBOND LIST = 1316323
| TOTAL SIZE OF NONBOND LIST = 1316323

 NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS
= 0.0
 Etot = -12187.1838 EKtot = 0.0000 EPtot =
-12187.1838
 BOND = 0.0000 ANGLE = 1318.8556 DIHED =
4948.3755
 1-4 NB = 1860.8121 1-4 EEL = 22400.8916 VDWAALS =
-4387.7521
 EELEC = -38328.3664 EHBOND = 0.0000 RESTRAINT =
0.0000
 Ewald error estimate: 0.1146E-03
SGFT= 0.0000 TEMPSGI= 1.0000 K
 ------------------------------------------------------------------------------

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