[gmx-users] setenv DSSP

[David L. Bostick]

Hi,

I think you need to have the environmental variable, DSSP set to where your
dssp executable program is..  see the manual.  You have to install the dssp
program separately from the gromacs package as do_dssp is just a fancy
wrapper for the dssp program.

David

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David Bostick					Office: 262 Venable Hall
Dept. of Physics and Astronomy			Phone:  (919)962-0165 
Program in Molecular and Cellular Biophysics 
UNC-Chapel Hill					
CB #3255 Phillips Hall				dbostick at physics.unc.edu	
Chapel Hill, NC 27599	           		http://www.unc.edu/~dbostick	
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On Thu, 6 Jun 2002, Patricia Soto wrote:

> 
> Hello people,
> I have troubles to run dssp with my local gromacs (double precision).
> When I try to use:
> 
> do_dssp_d -f traj.trr -s topol.tpr
> 
> I get the message:
> 
> Fatal error: DSSP executable (/usr/local/bin/dssp) does not exist (use
> setenv DSSP)
> 
> Then I tried to  set the environment to the directory where I installed
> my local version of gromacs:
> 
> setenv DSSP /mydirectory/GD/bin/
> 
> but when I do this and then do_dssp_d I get empty files like:
> 
> ddMEb4LR
> ddv0JpsL
> #ddv0JpsL.1#
> 
> Then, I do not understand to where I should set the variable DSSP or I do
> not understand the initial message.
> 
> What should I do?
> 
> Thanks for any help,
> Patricia.
> 
> -- 
> Drs. Patricia Soto
> 
> Biofysische Chemie		 Telefoon: 31.50.3634329
> Rijksuniversiteit Groningen	 Fax:      31.50.3634800
> Nijenborgh 4 9747 AG Groningen	 email: P.Soto at chem.rug.nl
> Nederland			 http://md.chem.rug.nl/~soto/soto.html
> 
> 
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