AMBER Archive (2007)

Subject: AMBER: Re: RED problem

From: Sergey Samsonov (sergeys_at_biotec.tu-dresden.de)
Date: Mon Jul 23 2007 - 06:35:32 CDT


Hi Francois!

I've been trying again to use RED program (now my GAMESS works fine) and
I faced the following error:

                     * Selected QM Software *
                                GAMESS

                         * Software checking *
           rungms
[ OK ]
           gamess.01.x
[ OK ]
           ddikick.x
[ OK ]
           resp
[ OK ]

   Geometry optimization(s) is/are being computed for molecule 1 ...
[ OK ]
        See the file "JOB1-gam_m1-1.log"

   MEP(s) is/are being computed for molecule 1 ...
[ OK ]
        See the file(s) "JOB2-gam_m1-1-(X).log"

   The RESP-A1 charges are being derived for molecule 1 ...
[ FAILED ]
See the "output(1|2)_m1
--------------------------------------------------------------------------------

The output files are similar, I attached one of them together with
created resp input. It seems like I've got some general problems with RESP .

Thank you very much!

Sergey


 RESP-A1 project. RESP input generated by R.E.D.
 &cntrl
  ioutopt=1, iqopt=1, nmol=1, ihfree=1, irstrnt=1, qwt= 0.0005
 &end
  1.0
 MOLECULE
    0 8 Column not used by RESP (Added by R.E.D. for information)
    6 0 1
    1 0 2
    1 0 3
    1 0 4
    6 0 5
    1 0 6
    1 0 7
    1 0 8


 -----------------------------------------------
      Restrained ESP Fit 2.3 Amber 4.1
 -----------------------------------------------
  RESP-A1 project. RESP input generated by R.E.D.
 -----------------------------------------------

 inopt = 0 ioutopt = 1
 nmol = 1 iqopt = 1
 ihfree = 1 irstrnt = 1
 iunits = 0 qwt = 0.00050000
 wtmol(1) = 1.000000
 subtitle:

 MOLECULE
ich = 0 iuniq = 8
    1 6 0
    2 1 0
    3 1 0
    4 1 0
    5 6 0
    6 1 0
    7 1 0
    8 1 0
 IQOPT=1, all q0 values will be set to 0

  ----------------------------------------------------------------------------
     ATOM COORDINATES CHARGE
                       X Y Z
  ----------------------------------------------------------------------------
  ----------------------------------------------------------------------------

 Charge on the molecule(ich) = 0
 Total number of atoms (iuniq) = 8
 Weight factor on initial charge restraints(qwt)= 0.50000D-03

  there are 1 charge constraints:

     1 1
     2 1
     3 1
     4 1
     5 1
     6 1
     7 1
     8 1

 Reading esp"s for molecule 1
 total number of atoms = 8
 total number of esp points = 0

 center X Y Z
    1 0.1443161E+01 -0.3780000E-07 0.0000000E+00
    2 0.2185290E+01 -0.1555954E+01 0.1112127E+01
    3 0.2185290E+01 0.1741108E+01 0.7914322E+00
    4 0.2185290E+01 -0.1851532E+00 -0.1903560E+01
    5 -0.1443161E+01 -0.1890000E-07 0.1890000E-07
    6 -0.2185290E+01 -0.1741108E+01 -0.7914303E+00
    7 -0.2185290E+01 0.1851556E+00 0.1903559E+01
    8 -0.2185290E+01 0.1555953E+01 -0.1112129E+01
 Initial ssvpot = 0.000

 Number of unique UNfrozen centers= 8

 Non-linear optimization requested.
 qchnge = 0.000000000
 qchnge = 0.000000000
 qchnge = 0.000000000

 Convergence in 2 iterations

 MOLECULE

          Point Charges Before & After Optimization

    no. At.no. q(init) q(opt) ivary d(rstr)/dq
    1 6 0.000000 0.000000 0 0.005000
    2 1 0.000000 0.000000 0 0.000000
    3 1 0.000000 0.000000 0 0.000000
    4 1 0.000000 0.000000 0 0.000000
    5 6 0.000000 0.000000 0 0.005000
    6 1 0.000000 0.000000 0 0.000000
    7 1 0.000000 0.000000 0 0.000000
    8 1 0.000000 0.000000 0 0.000000

 Sum over the calculated charges: 0.000

        Statistics of the fitting:
  The initial sum of squares (ssvpot) 0.000
  The residual sum of squares (chipot) 0.000
  The std err of estimate (sqrt(chipot/N)) NaN
  ESP relative RMS (SQRT(chipot/ssvpot)) NaN

 Center of Mass (Angst.):

 X = 0.00000 Y = 0.00000 Z = 0.00000

 Dipole (Debye):

 X = 0.00000 Y = 0.00000 Z = 0.00000

 Dipole Moment (Debye)= 0.00000

 Quadrupole (Debye*Angst.):

 Qxx = 0.00000 QYY = 0.00000 QZZ = 0.00000
 Qxy = 0.00000 QXZ = 0.00000 QYZ = 0.00000

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