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

Yunlong Liu yliu120 at jh.edu
Tue Aug 12 18:36:37 CEST 2014

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 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

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