[gmx-users] dssp on results of HREX simulation

[Shyno Mathew]

Dear all,

I am getting errors while using do_dssp. I am able to select the main chain
for analysis.

Following is the error I am getting:











*There are 120 residues in your selected groupdssp
cmd='/vega/cheme/users/sm3334/DSSP -i dd7XLZVM -o ddkpNsfY > /dev/null 2>
/dev/null'Reading frame       0 time 5000.000   Back Off! I just backed up
dd7XLZVM to
./#dd7XLZVM.1#-------------------------------------------------------Program
do_dssp_mpi, VERSION 4.6.7Source code file:
/vega/cheme/users/sm3334/GROMACSwPLUMED/gromacs-4.6.7/src/tools/gmx_do_dssp.c,
line: 669Fatal error:Failed to execute command: Try specifying your dssp
version with the -ver option.*


Here is the location of DSSP:
/vega/cheme/users/sm3334/DSSP

As mentioned in the gromacs website/mailing list, I included the path in
the .bashrc file
I tried all the following options, but I am still getting error:

export DSSP=/vega/cheme/users/sm3334/DSSP
export DSSP=/vega/cheme/users/sm3334/GROMACSwPLUMED/gromacs
-4.6.7/src/tools/do_dssp.c
export DSSP=/vega/cheme/users/sm3334/GROMACSwPLUMED/bin/do_dssp_mpi
DSSP=/vega/cheme/users/sm3334/GROMACSwPLUMED/bin/do_dssp_mpi

Sincerely,
Shyno

-- 
Shyno Mathew
PhD Candidate
Department of Chemical Engineering
Graduate Assistant
Office of Graduate Student Affairs
The Fu Foundation School Of Engineering and Applied Science
Columbia University