[gmx-users] Charge of CH2r atoms in Gromos 53A6 force-field

[Tsjerk Wassenaar]

Hi Ozge,

First of all, this is not the GROMOS force field user list. Second, if
they state in the manual that atoms that are not listed have zero
charge, then they probably have zero charge. Third, since each CH2 in
cyclohexane is equivalent to all others, with a bit of chemical
intuition it's not that hard to imagine what the charge of a CH2 group
will be in that setting...

Tsjerk

On 9/4/07, OZGE ENGIN <OZENGIN at ku.edu.tr> wrote:
> Hi all,
>
> I have read the manual of Gromos force field with parameter set 53A6. I am trying to get the topology file of cyclohexane molecule.
>
> In a paper which defined the parameters of Gromos 53A5 and 53A6 force-fields, it is said that atoms that are not listed have a zero charge, and the charge of CH2r atoms have not been given in that list. So,to be sure I want to ask again. The charge of CH2r atoms (CH2 groups in a ring) have a zero charge in Gromos 53A6 force-field?
>
> thanks
> Oz.
>
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-- 
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
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