AMBER Archive (2009)

Subject: [AMBER] dftb_disper problem

From: Fernando Martín García (fmgarcia_at_cbm.uam.es)
Date: Thu May 07 2009 - 07:30:25 CDT

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.

_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber