On 13/10/2011 8:16 PM, Ahmad Randy wrote:
Hi All,
I understand that there were already some discussions about new DSSP
exec with do_dssp in gromacs-4.5.4. I just want to make clear, is it
true that this two DSSP and do_dssp do not compatible each other?
If the new DSSP requires the code in do_dssp to be updated, that hasn't
happened, and likely won't happen for a while. If someone can
substantiate that it needs a change, and file a GROMACS Redmine issue
describing what needs to happen, then it will be considered for the 4.6
release.
I was running in Ubuntu 10.04, and this is what I got:
do_dssp -f 300K.trr -s 300K.tpr -o dssp
I choose 5 'Mainchain'
Fatal error:
Failed to execute command: /home/madndy/dssp/dssp -na ddkbeHeQ
ddvDjL4J > /dev/null 2> /dev/null
I already set the "export DSSP=/home/madndy/dssp/dssp", and also try
the latest do_dssp.c (from gromacs-4.6) file for instalation. Still
didn't work.
Are there are any suggestion or correction in my step? Or what version
of gromacs that work well with DSSP? Or should I get the older version
of DSSP that work with do_dssp?
I think that is the most reliable approach.
And where can I find the older version of DSSP because I can't find
the older version in: http://swift.cmbi.ru.nl/gv/dssp/ .
They say it is available. Please ask them.
Mark
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