Dear amber users
I'm doing equilibration step of TI.
my input files:
free_1_eq_v1_0.N
&cntrl
imin = 0, ntx = 1, irest = 0,
ntpr = 1000, ntwr = 1000, ntwx = 0,
ntf = 2, ntc = 2,
ntb = 2, cut = 10.0,
nstlim = 250000, dt = 0.002,
temp0 = 300.0, ntt = 3, gamma_ln = 5,
ntp = 1, pres0 = 1.0, taup = 0.2,
icfe = 1, clambda = 0.1,
ifsc = 0,
crgmask = '.269,271,273,274,275,553,555,556,557'
scmask =""
/
free_1_eq_v0_0.N
&cntrl
imin = 0, ntx = 1, irest = 0,
ntpr = 1000, ntwr = 1000, ntwx = 0,
ntf = 2, ntc = 2,
ntb = 2, cut = 10.0,
nstlim = 250000, dt = 0.002,
temp0 = 300.0, ntt = 3, gamma_ln = 5,
ntp = 1, pres0 = 1.0, taup = 0.2,
icfe = 1, clambda = 0.1,
ifsc = 0,
crgmask =""
scmask =""
/
The run was not stopped, but, output file was not changed and it remained
in NSTEP = 0.
why?
result section of output file:
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
| # of SOLUTE degrees of freedom (RNDFP): 46649.
| # of SOLVENT degrees of freedom (RNDFS): 0.
| NDFMIN = 46649. NUM_NOSHAKE = 0 CORRECTED RNDFP = 46649.
| TOTAL # of degrees of freedom (RNDF) = 46649.
---------------------------------------------------
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 = 3144926
| TOTAL SIZE OF NONBOND LIST = 6626689
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS =
-6151.7
Etot = -69103.4699 EKtot = 0.0000 EPtot =
-69103.4699
BOND = 43.5638 ANGLE = 284.9209 DIHED =
548.3179
1-4 NB = 256.3398 1-4 EEL = -2154.0057 VDWAALS =
4338.2557
EELEC = -72420.8623 EHBOND = 0.0000 RESTRAINT =
0.0000
DV/DL = 246.0503
EKCMT = 0.0000 VIRIAL = 39658.7211 VOLUME =
298583.2222
Density =
0.7884
Ewald error estimate: 0.9303E-03
------------------------------------------------------------------------------
What is meaning of Ewald error estimate?
What value of Ewald error estimate is acceptable?
Any help will highly appreciated.
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Received on Wed Feb 08 2012 - 04:30:05 PST
