Hi,
I am a newer for AMBER and just working on the resp charge fitting.
Following the instruction I
did the calaulation of water using Gamess(US) and run the script "run.resp",
just as the example, but the
result of charge is always zero:
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Restrained ESP Fit 2.3 Amber 4.1
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TITLE
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inopt = 0 ioutopt = 0
nmol = 1 iqopt = 0
ihfree = 1 irstrnt = 1
iunits = 0 qwt = 0.00050000
wtmol(1) = 1.000000
subtitle:
TITLE
ich = 0 iuniq = 3
1 8 0
2 1 0
3 1 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0
0 0
----------------------------------------------------------------------------
ATOM COORDINATES CHARGE
X Y Z
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Charge on the molecule(ich) = 0
Total number of atoms (iuniq) = 3
Weight factor on initial charge restraints(qwt)= 0.50000E-03
there are 3 charge constraints:
1 0 0 1
2 0 0 1
3 0 0 1
Reading esp"s for molecule 1
total number of atoms = 3
total number of esp points = 34
center X Y Z
1 -0.5520723E+00 0.2380678E-01 0.0000000E+00
2 -0.4900439E+00 0.1812906E+01 0.0000000E+00
3 0.1155385E+01 -0.5140756E+00 0.0000000E+00
Initial ssvpot = 0.649
Number of unique UNfrozen centers= 3
Non-linear optimization requested.
qchnge = nan
qchnge = nan
qchnge = nan
Convergence in 2 iterations
TITLE
Point Charges Before & After Optimization
no. At.no. q(init) q(opt) ivary d(rstr)/dq
1 8 0.000000 nan 0 nan
2 1 0.000000 nan 0 0.000000
3 1 0.000000 nan 0 0.000000
Sum over the calculated charges: nan
Statistics of the fitting:
The initial sum of squares (ssvpot) 0.649
The residual sum of squares (chipot) nan
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 = nan Y = nan Z = nan
Dipole Moment (Debye)= nan
Quadrupole (Debye*Angst.):
Qxx = nan QYY = nan QZZ = nan
Qxy = nan QXZ = nan QYZ = nan
I do not know what's the problem with it. Seems the script
run.resp did not extract the proper information from the *.dat file to
generate the correct
esp.in file. The total number of esp points are only 34. I try other
molecules, and the result is always the same as water, the total number of
esp points is 34 and the charges are all nan.
Would someone please figure out what is the problem? I appreciate your
help very much!
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Xin Hu
Department of Pharmaceutical Sciences
College of Pharmacy
North Dakota State University
Fargo, ND 58105
Tel: 701-231-8298(office)
701-231-4193(home)
701-231-7781(Fax)
E-mail: xin_hu_at_ndsu.nodak.edu
xxh0541_at_hotmail.com
Mail address:
236 E Court
University Village
Fargo, ND 58102
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Received on Mon Jan 22 2001 - 16:45:37 PST
