[gmx-users] Problem executing do_dssp in gromacs

Aarti rana ranaaarti.hp at gmail.com
Fri Feb 13 10:41:32 CET 2015


I am new to gromacs and using gromacs 4.6.5 and dssp-2.0.4. To study the
secondary structure, when I am running these commands:

export DSSP=/usr/local/bin/dssp do_dssp -s md_0_1.tpr -f md_0_1_noPBC.xtc
-o dssp.xvg -ver 2

I am getting this error:

dssp cmd='/usr/local/bin/dssp -na dd31ZWbc ddI6at3a > /dev/null 2>
/dev/null' Reading frame 0 time 0.000 Back Off! I just backed up dd31ZWbc
to ./#dd31ZWbc.1#

-------------------------------------------------------Program do_dssp,
VERSION 4.6.5 Source code file:
/build/buildd/gromacs-4.6.5/src/tools/gmx_do_dssp.c, line: 669

Fatal error: Failed to execute command: Try specifying your dssp version
with the -ver option.

I have already checked many helping sites but couldn't solve it. I have
also checked the earlier comments posted here.

I don't know how to fix it. Please help me?

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