[gmx-users] Problems with grompp and posre.itp in gromacs 4.0

Nuno Azoia nazoia at det.uminho.pt
Tue Nov 4 18:59:58 CET 2008


I'm having problems with grompp in version 4.0.
When I attempt to run grompp I get this message. I've tried with two
different systems, but the message is exactly the same

Program grompp, VERSION 4.0
Source code file: toppush.c, line: 1196

Fatal error:
[ file posre_A.itp, line 16 ]:
Atom index (15) in position_restraints out of bounds (1-14).
This probably means that you have inserted topology section
in a part belonging to a different molecule than you intended to.
In that case move the "position_restraints" section to the right

I'm not understanding why is "Atom index (15)" out of bounds. The range
(1-14), where did it came from?
It seems that I just can only have 14 position_restaints conditions, but
this don't make any sense to me. Can anyone help with this? What do I
have to do to solve this problem?

Tank you

Nuno Azoia


Nuno Gonçalo Azoia Lopes

Laboratório de Investigação em Acabamento
Departamento de Engenharia Textil
Universidade do Minho
Campus de Azurém
4800-058 Guimarães

Tel: +351 253 510 280 - Ext: 517 289
Fax: +351 253 510 293

Mobile: +351 965 382 487
E-mail: nazoia at det.uminho.pt

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