[gmx-users] GROMACS 5.1.4 and dssp 2.2.1

[João Henriques]

Also, if you're exporting DSSP="/.../dssp" and your bin contains mkdssp and
not dssp, then that's going to fail for obvious reasons. Either export
DSSP="/.../mkdssp"
or create a link to mkdssp within the same directory with the name "dssp"
(ln -s mkdssp dssp). Export and executable name must match.

J

On Tue, Mar 13, 2018 at 8:58 AM, João Henriques <
joao.m.a.henriques at gmail.com> wrote:

> "Fatal error: Failed to execute command: Try specifying your dssp version
> with the -ver option."
>
> Did you follow the error message suggestion? With DSSP 2.2.1 you need to
> set "-ver 2" on your gmx do_dssp command.
>
> J
>
> On Tue, Mar 13, 2018 at 8:45 AM, Simon Kit Sang Chu <
> simoncks1994 at gmail.com> wrote:
>
>> Hi everyone.
>>
>> I am trying to run do_dssp with GROMACS 5.1.4 and dssp 2.2.1. It returned
>> an error:
>>
>>
>> Fatal error:
>> Failed to execute command: Try specifying your dssp version with the -ver
>> option.
>>
>>
>> I can run mkdssp and it is placed in bin. Is it a compatibility problem
>> here?
>>
>> Thanks in advance.
>>
>> Regards.
>> Simon
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