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

[Nuno Azoia]

Hi!

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
"position_restraints"
in a part belonging to a different molecule than you intended to.
In that case move the "position_restraints" section to the right
molecule.
-------------------------------------------------------


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
Portugal

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