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

Mark Abraham mark.j.abraham at gmail.com
Wed Apr 10 22:31:17 CEST 2013

On Tue, Apr 9, 2013 at 11:23 AM, Yorquant Wang <wangykoo at gmail.com> wrote:

> 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!

"Adding new input parameters" is too both too vague and too specific, if
you want a code suggestion. You might be doing something inferior because
of the wrong strategy, or with the wrong tactics. One doesn't "add
parameters into grompp." One can add parameters to a data structure that
might be described in a file format. The usual approach is to look at the
existing code in the area you want to change and see if you can proceed by


> 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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