# Error in the topology generation: prot\_psf\_mol2 could not be created

**URL:** https://ask.bioexcel.eu/t/error-in-the-topology-generation-prot-psf-mol2-could-not-be-created/5341
**Category:** HADDOCK
**Created:** [November 22, 2024, 6:02pm UTC](https://ask.bioexcel.eu/t/error-in-the-topology-generation-prot-psf-mol2-could-not-be-created/5341 "2024-11-22T18:02:29Z")
**Posts on this page:** 5
**Page:** 1

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### Author: ![acr0116](https://avatars.discourse-cdn.com/v4/letter/a/f04885/32.png) [@acr0116](https://ask.bioexcel.eu/u/acr0116)
#### Post date: [November 22, 2024, 6:02pm UTC](https://ask.bioexcel.eu/t/error-in-the-topology-generation-prot-psf-mol2-could-not-be-created/5341/1 "2024-11-22T18:02:29Z")

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I am trying to run haddock2.5 locally, I have it installed on a liunuc HPC cluster. I. am trying to run the protein-protein example with E2A and HPR. It seems to create run1/ correctly and when i run haddock2.5 again inside run1/ it begins but stops with “Error in the topology generation: prot\_psf\_mol2 could not be created”

The begin/ directory has:  
begin]$ ls  
e2aP\_1F3G.psf e2aP\_1F3G.psf\_1 file\_1.list generate\_1.out generate\_2.out iteration.cns

and the bottom of generate\_2.out has:

if ( &convert = true ) then  
NEXTCD: condition evaluated as false  
COOR\> convert=true  
COOR\> end if  
COOR\> @@$file  
ASSFIL: file hpr\_1.pdb opened.  
%COOR-ERR: unrecognized command:  
show  
^^^^

which propogates many times and results in:

NEXTCD: condition evaluated as true  
%COOR-ERR: unrecognized command:  
identity  
^^^^^^^^  
%PARSER error encountered: Encountered too many parsing errors.  
(CNS is in mode: SET ABORT=NORMal END)

* * *

ABORT mode will terminate program execution.

* * *

Program will stop immediately.  
============================================================  
Maximum dynamic memory allocation: 9857944 bytes  
Maximum dynamic memory overhead: 1040 bytes  
Program started at: 11:47:11 on 22-Nov-2024  
Program stopped at: 11:47:11 on 22-Nov-2024  
CPU time used: 0.1352 seconds  
============================================================  
at the bottom. generate\_1.out seems to be fine.

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### Author: ![amjjbonvin](https://dub1.discourse-cdn.com/flex013/user_avatar/ask.bioexcel.eu/amjjbonvin/32/23_2.png) [@amjjbonvin](https://ask.bioexcel.eu/u/amjjbonvin)
#### Post date: [November 22, 2024, 9:24pm UTC](https://ask.bioexcel.eu/t/error-in-the-topology-generation-prot-psf-mol2-could-not-be-created/5341/2 "2024-11-22T21:24:31Z")

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How did you run the example?  
Directly from the example dir of your haddock2.5 installation?

Something seems wrong.

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### Author: ![acr0116](https://avatars.discourse-cdn.com/v4/letter/a/f04885/32.png) [@acr0116](https://ask.bioexcel.eu/u/acr0116)
#### Post date: [November 22, 2024, 9:47pm UTC](https://ask.bioexcel.eu/t/error-in-the-topology-generation-prot-psf-mol2-could-not-be-created/5341/3 "2024-11-22T21:47:33Z")

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Yes I ran it directly from the example directory provided with the haddock2.5 distribution. I am getting similar errors trying to set up my own run in a separate directory.

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### Author: ![amjjbonvin](https://dub1.discourse-cdn.com/flex013/user_avatar/ask.bioexcel.eu/amjjbonvin/32/23_2.png) [@amjjbonvin](https://ask.bioexcel.eu/u/amjjbonvin)
#### Post date: [November 23, 2024, 6:33am UTC](https://ask.bioexcel.eu/t/error-in-the-topology-generation-prot-psf-mol2-could-not-be-created/5341/4 "2024-11-23T06:33:08Z")

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Describe exactly the steps you are taking.  
Did you try using the executable provided in the distribution email? pre-complied for Linux

Something is wrong on your side as haddock2.5 works perfectly fine on our side (it is now powering the HADDOCK server)

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### Author: ![amjjbonvin](https://dub1.discourse-cdn.com/flex013/user_avatar/ask.bioexcel.eu/amjjbonvin/32/23_2.png) [@amjjbonvin](https://ask.bioexcel.eu/u/amjjbonvin)
#### Post date: [November 23, 2024, 6:51am UTC](https://ask.bioexcel.eu/t/error-in-the-topology-generation-prot-psf-mol2-could-not-be-created/5341/5 "2024-11-23T06:51:47Z")

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PS: Possibly share with us a full archive of the failing run
