[gmx-users] secondary structure propensities of residues

Mark Abraham Mark.Abraham at anu.edu.au
Wed Mar 9 15:58:38 CET 2011

On 10/03/2011 1:36 AM, Justin A. Lemkul wrote:
> ZHAO Lina wrote:
>> Hi,
>> How do get the percentage of the secondary structure propensities of 
>> residues?
>> seems dssp none such effect?
> The scout.xvg file contains everything you need (in a broad sense) - 
> number of residues in a given secondary structure over time.  If you 
> need a per-residue breakdown, there is no Gromacs tool that does that, 
> but the .xpm file contains that information, so you can write your own 
> script and extract it.

Actually I modified do_dssp in late January to do that. The OP will need 
to download the release-4-5-patches version of src/tools/do_dssp.c and 
copy it to their normal installation directory (or compile 


More information about the gromacs.org_gmx-users mailing list