Unrealistic qtpie and qeq charges

Previous Topic Next Topic
classic Classic list List threaded Threaded
1 message Options
Reply | Threaded
Open this post in threaded view

Unrealistic qtpie and qeq charges

I am trying to use openbabel (version 2.4.1) to calculate approximate charges using qtpie and qeq. Unfortunately, the results that I obtain appear completely unreasonable. For example, using the following .xyz file for water (O-H = 0.947 A, HOH = 105.5):

 O 0.0000 0.0000 0.0000
 H 0.7538 0.5732 0.0000
 H -0.7538 0.5732 0.0000
I obtain a qtpie charge of -1.5083 and a qeq charge of +1.8296 on the oxygen atom. Other charge models give values much more in line with expectations (eem(qO) = -0.6501, gasteiger(qO) = -0.4105, and mmff94(qO) = -0.8600). I used the following command to determine these charges:
obabel water.xyz -omol2 --partialcharge qtpie

Thinking that this might be due to the fact that the water molecule is not modeled well by these approximate methods, I looked at phenol (this molecule was included in the original qtpie paper (Chen, Martinez, J. Chem. Phys. Lett., 2007, 315)). Again, unreasonable charges were obtained the qeq and qtpie charges were obtained. For example, using qtpie the calculated charge on the O was -1.4532 and the charge on the aromatic carbon bound to the OH group was +2.0941. I obtained the same results using the precompiled version of openbabel included with Linux Mint (version 2.3.2) on a different computer.

It should be noted that the source code for the qtpie routine indicates that some changes were made from the published procedure, so the values obtained from openbabel are not expected to be identical. However, this note also indicated that very similar values should be obtained.

Am I the only person having this problem? I would like to know if there is something I am missing or is there a error in the implementation of the qeq and qtpie charge models?

Thank you.
Developer Access Program for Intel Xeon Phi Processors
Access to Intel Xeon Phi processor-based developer platforms.
With one year of Intel Parallel Studio XE.
Training and support from Colfax.
Order your platform today.http://sdm.link/xeonphi
OpenBabel-discuss mailing list
[hidden email]