Mark.Abraham at anu.edu.au
Wed Apr 4 14:25:32 CEST 2012
On 4/04/2012 10:02 PM, Justin A. Lemkul wrote:
> Bernhard Knapp wrote:
>> I have some problems to get do_dssp running:
>> I downloaded the binary of dssp from http://swift.cmbi.ru.nl/gv/dssp/
>> . Then I extracted it using "gunzip dssp-2-linux-i386.gz". Next I
>> copied it to the correct location: "cp dssp-2-linux-i386
>> /usr/local/bin/dssp" and gave the user the right to execute the binary.
>> If I call dssp in an arbitrary directory (e.g. "dssp -i test.pdb -o
>> test.dssp") it works fine. However, if I call it via do_dssp (e.g.
>> "do_dssp -f test.xtc -s test.tpr -o test.xpm") I get the following
>> error: "Fatal error: Failed to execute command: /usr/local/bin/dssp
>> -na ddZ2pWoM ddjmIN4j > /dev/null 2> /dev/null". If I try to see what
>> is going wrong via executing "/usr/local/bin/dssp -na ddZ2pWoM
>> ddjmIN4j" directly in the shell then I get "unknown option -n".
>> Google did not help me since most people who got this error had dssp
>> in the wrong path. In my case it definitly finds the executable but
>> in the execution something goes wrong ...
>> What am I doing wrong?
> The problem is that the dssp syntax has changed and the Gromacs code
> currently can't handle that syntax. A patch has been proposed in the
> development version but it has not yet been incorporated into the git
> repository. You could make the modifications to the source yourself
> by following:
Or dig around on the dssp site to get the old version.
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