[gmx-developers] How do I add parameters to grompp in GMX 4.6.1?

francesco oteri francesco.oteri at gmail.com
Tue Apr 9 11:34:59 CEST 2013

Hi Yourquant,
I did the following:
1) Zdding data to t_inputrec structure
2) in get_ir (kernel/readir.c) I read the variables from .mdp using the
macros  EETYPE(),   STYPE(), etc.
3) in do_inputrec() (gmxlib/tpxio.c) I added the code for managing the
input/output using gmx_fio_do_gmx_bool and the other gmx_fio_* functions.
    Take care of the reading/writing issues ( bRead=TRUE/FALSE)


2013/4/9 Yorquant Wang <wangykoo at gmail.com>

> Hi all:
>    I want to add some new input parameters  into grompp. I read the new
> code *tpxio.c* of 4.6.1 . I  found there was no function "do_int()" but
> someting like " gmx_fio_do_int()". so the old program web guide of vesion
> 4.0 and 4.5 seems out of work. Could you give me some new suggestion how to
>  add new input parameters  into grompp in 4.6.1?
>    Thank you very much!
> best
> --
> Yukun Wang
> PhD candidate
> Institute of Natural Sciences && College of Life Science, Shanghai Jiao
> Tong University
> Cell phone: 13621806236.
> China Shanghai
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Cordiali saluti, Dr.Oteri Francesco
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