[gmx-users] which charge is used in gromacs program

[Justin A. Lemkul]

GZ Zhang wrote:
> Hi, ALL
> 
>       I have a question about the charge defined in the topology file.
>       It seems to me that the charge for each atom apprears twice in 
> different sections of the topology files.
> ------------------------------------------------------------------------------
>       One is 
> [ atomtypes ]
> ;name     mass      charge   ptype   c6            c12
> 
>       The other is
> [ atoms ]
> ; id    at type res nr  residu name at name cg nr   charge
> ------------------------------------------------------------------------------
>        And the charge number in [ atomtypes ] are always 0.0.
>        Which one is actually read by gromacs program ?
> 

The charge listed in [atoms].  You can always verify your .tpr file with gmxdump.

-Justin

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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