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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Received on Wed Jul 25 2007 - 06:07:15 PDT
