Hi all:
I have a problem with the flag "dftb_disper". When i launch my job with
a value of dftb_disper= 0, the job run well, but if i try to use
dftb_disper =1, the following message appears:
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
*******************************************
WARNING: a parameter is 0.0 for atom 2
IZP = 2
nei = 4 ( 3 neighbors.)
hh1 = 0.00
hh2 = 3.80
Ni = 3.15
*******************************************
SANDER BOMB in subroutine <dispersion_params>
qm2_dftb_dispersion_params.f
Exiting.
These are the parameters that i use in this job:
&cntrl
ntx = 7, irest = 1, ntrx = 1,
ntxo = 1, nmropt = 1, ntr = 0,
ntpr = 100, ntwx = 100,
ntf = 1, ntb = 2, dielc = 1.0,
cut = 9, nsnb = 10, scnb = 2.0, scee = 1.2,
imin = 0, ibelly=0,
nstlim = 1000, dt = 0.001,
temp0 = 300.0, tempi = 300.0,
ntt = 1, vlimit = 20.0,
ntp = 1,
ntc = 1, tol = 0.00001, pres0=1, comp=44.6,
jfastw=0, nscm=1000,
ifqnt=1
/
&qmmm
iqmatoms= 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17,
18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28,
qmcharge= 0,
qm_theory='DFTB',
dftb_disper= 1,
dftb_maxiter= 70,
qmshake= 0,
qmmm_int = 2,
peptide_corr = 0,
qmcut= 8.0
I've downloaded the parameter file "mio" from www.dftb.org and installed
in $AMBERHOME/dat/slko, and also the other two files are in the same
directory (DISPERSION.INP_ONCHSP and CM3). Can anybody tell me where is
the problem?
Thanks
--
Fernando Martín García.
Centro de Biología Molecular "Severo Ochoa".
C/ Nicolás Cabrera, 1.
Campus UAM. Cantoblanco, 28049 Madrid. Spain.
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Received on Wed May 20 2009 - 15:03:01 PDT
