[gmx-users] Regarding DSSP

[Justin Lemkul]

On 2/16/15 12:21 AM, HANNIBAL LECTER wrote:
> Hello all:
>
> I am not really sure, what are the various compatibility issues between the
> do_dssp program of different Gromacs versions and the versions of the DSSP
> program itself.
>
> I am trying to use dssp 2.0.4 and Gromacs 4.5.6.
>
> I have used
>
> export DSSP=/usr/bin/dssp
> and then do_dssp - ....
>

The '...' part is the most important aspect of this problem report.  Always 
include full commands.

> I am getting
>
> Fatal error:
> Failed to execute command: /usr/bin/dssp -na ddMjYR8P ddfm1ecX > /dev/null
> 2> /dev/null.
>

This is DSSP version 1 syntax.  The clue is -na; this means your do_dssp command 
is trying to use -ver 1 when it should be using -ver 2.

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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