[gmx-developers] How to use gromacs library to write my own C/C++ analysis code??

Roland Schulz roland at utk.edu
Tue Aug 12 18:45:27 CEST 2014


have you read the documentation at

You could use the same method as shown in the example: Have the user of
your tool provide the selection. That would make your tool more flexible
and is also probably easier to implement. Does that work for you? Or do you
have to implement the selection within your tool itself?


On Tue, Aug 12, 2014 at 12:36 PM, Yunlong Liu <yliu120 at jh.edu> wrote:

>  Hi Gromacs Developers,
> I am trying to use gromacs library to write my own C/C++ code for
> trajectory analysis like reading out an arraylist of position data from a
> single frame within an trajectory. So I am looking for instructions on
> using the interface provided by gromacs source code. Specifically, can
> anyone give me an example on how to make a selection within the C/C++ code,
> e.g., select out all the C-alpha atom positions from residue number 300-500.
> Thank you.
> Yunlong
> --
> ========================================
> Yunlong Liu, PhD Candidate
> Computational Biology and Biophysics
> Department of Biophysics and Biophysical Chemistry
> School of Medicine, The Johns Hopkins University
> Email: yliu120 at jhmi.edu
> Address: 725 N Wolfe St, WBSB RM 601, 21205
> ========================================

ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
865-241-1537, ORNL PO BOX 2008 MS6309
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