[gmx-developers] How do I add parameters to grompp in GMX 4.6.1?
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
> Yukun Wang
> PhD candidate
> Institute of Natural Sciences && College of Life Science, Shanghai Jiao
> Tong University
> Cell phone: 13621806236.
> China Shanghai
> gmx-developers mailing list
> gmx-developers at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-developers-request at gromacs.org.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-developers