[gmx-developers] How to use gromacs library to write my own C/C++ analysis code??
roland at utk.edu
Tue Aug 12 20:06:43 CEST 2014
I added a links to http://www.gromacs.org/Documentation/Manual .
On Tue, Aug 12, 2014 at 12:45 PM, Roland Schulz <roland at utk.edu> wrote:
> 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 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
ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
865-241-1537, ORNL PO BOX 2008 MS6309
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-developers