[gmx-developers] dssp

[Bert de Groot]

Hi,

I got the message below from Gert Vriend. My impression is that it would be 
easiest to incorporate the new, open source, algorithm of dssp into do_dssp. 
That will alleviate all of the version incompatibility issues, as well as file 
format issues.

cheers

Bert



About once a week I get mails from people who have difficulties using DSSP. 
Every time it takes me three mails before I found out that this is a Gromacs user.

We made a new DSSP about a year ago, and this TOTALLY REWRITTEN DSSP is now open 
source. Would it be possible that anybody from the Gromacs team looks at DSSP 
and tells us what to do to make it usable for the Gromacs community?

I think this is especially important since the PDB format will stop to be used 
by the PDB on 1-1-2014, so everybody MUST start using the new DSSP by that time 
anyway.

Greetings
Gert