Definitely NOT. VDW and charges are parameterized together, which means
that modifying charges while keeping VDW unchanged will give unreliable
results.
While not try using UFF or other force fields if you really want to
calculate coulombic interactions?
2013/12/6 陈发生 <[email protected]...>
Jing below is correct. Also, note that the paper you cite is from the 90s!!! Madonna was still married to Sean Pen then… 
The problem with calculating atomic charges in molecules (AIM) in general is that AIM are not quantum observables (there is no operator in quantum mechanics associated to the charge an atom in a molecule carries). Therefore, there is no universal way to define the AIM thus the so many alternative ways to compute ab-initio chares (I myself even have one DOI: 10.1021/ct9003405). If you are interested in the topic, the little scientific fight below will teach you lots.
Original paper: DOI: 10.1002/jcc.23088.
Comment on the paper: DOI: 10.1002/jcc.23191
Reply to comment: DOI: 10.1002/jcc.23193 (This last one is where everything is summarized thus skip all the way here if you have limited time to check the topic)
Carlos
I choose dreiding force field(a generic force field) due to my molecule includes boron. For all I know, only generic force fields (such dreiding, uff) contain boron.
And the two force field do not assign charges to the my object.
Thanks!
I choose dreiding force field(a generic force field) due to my molecule
includes boron. For all I know, only generic force fields (such dreiding,
uff) contain boron.And the two force field do not assign charges to the my object.
well, there is only one thing that will tell you whether it works:
make some tests and see if you get reasonable properties for your
molecule/system.
one more item to note: i had a quick look at the msi2lmp tool in
LAMMPS and it prefers the charges in the .mdf file over those from a
.car file, so you should double check, if there are any charges there.
axel.
It seems that when using Dreiding, MS calculates charges by QEq or Gasteiger. You can consult an MS expert about it.
Anyway, assigning charges manually (using some script of course) would work, and that’s normally what we do.