[gmx-users] setenv DSSP
lindahl at stanford.edu
Thu Jun 6 19:47:42 CEST 2002
On Thu, 2002-06-06 at 05:46, 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/
DSSP is a separate program, so the environment variable should point to
the DSSP executable (not a directory).
Since you're in Groningen you could also compile the my_dssp program
from the contrib directory - this includes the dssp source in the
program, but we cannot redistribute that for copyright reasons.
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