Free energy options:
icfe = 1, ifsc = 1, klambda = 1
clambda = 0.6000, scalpha = 0.5000, scbeta = 12.0000
sceeorder = 2
dynlmb = 0.0000 logdvdl = 0
| Intermolecular bonds treatment:
| no_intermolecular_bonds = 1
| Energy averages sample interval:
| ene_avg_sampling = 100
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
vdwmeth = 1, eedmeth = 1, netfrc = 1
Box X = 69.079 Box Y = 87.266 Box Z = 75.947
Alpha = 90.000 Beta = 90.000 Gamma = 90.000
NFFT1 = 72 NFFT2 = 96 NFFT3 = 80
Cutoff= 8.000 Tol =0.100E-04
Ewald Coefficient = 0.34864
Interpolation order = 4
LOADING THE CONSTRAINED ATOMS AS GROUPS
5. REFERENCE ATOM COORDINATES
default_name
Mask !:WAT & !.H=; matches 2322 atoms
TI Mask 1 :C3N; matches 6 atoms
TI Mask 2 matches 0 atoms
TI region 1: 43837 atoms
TI region 2: 43831 atoms
Removing charge of -0.5330 from atom 4562
Removing charge of 0.4810 from atom 4563
Removing charge of -0.4790 from atom 4564
Removing charge of 0.1770 from atom 4565
Removing charge of 0.1770 from atom 4566
Removing charge of 0.1770 from atom 4567
Total charge of 0.00000000 removed from 6 atoms
No charge on TI atoms. Skipping extra recip sum.
ERROR: The number of linearly scaled atoms must be the same, check timask1/2 and scmask1/2
My input file is :
heating
&cntrl
imin = 0, nstlim = 10000, irest = 0, ntx = 1, dt = 0.002,
ntt = 1, temp0 = 300.0, tempi = 50.0, tautp = 1.0,
ntc = 2, ntf = 1,
ntb = 1,
ioutfm = 1, iwrap = 1,
ntwe = 100, ntwx = 100, ntpr = 100, ntwr = 5000,
nmropt = 1,
ntr = 1, restraint_wt = 5.00,
restraintmask='!:WAT & !.H=',
icfe = 1, clambda = 0.6, scalpha = 0.5, scbeta = 12.0,
logdvdl = 0,
timask1 = ':C3N', timask2 = '',
ifsc = 1, crgmask = ':C3N',
/
&ewald
/
&wt
type='TEMP0',
istep1 = 0, istep2 = 8000,
value1 = 50.0, value2 = 300.0
/
&wt type = 'END'
/
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Received on Thu Oct 31 2019 - 06:00:02 PDT
