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

[Dr. Vitaly V. Chaban]

>
> 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 ?


That one which is mentioned the last



-- 
Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept.
Univ. Rochester, Rochester, New York 14627-0216
THE UNITED STATES OF AMERICA