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

[Nuno Azoia]

Hello every one!

I'm working with a trimeric system. When I use pdb2gmx the program
creates 3 different  itp files (protein_A.itp, protein_B.itp and
protein_C.itp) and the corresponding posre files (posre_A.itp,
posre_B.itp and posre_C.itp).

In gromacs 3.3.1 I never had problems with grompp and the posre.itp
files. But now I'm starting to use version 4.0 and I had soe problems
with grompp. I use the same comand line I used before

/gromacs/gromacs-4.0/bin/grompp -f mdp.mdp -po mdp-out.mdp -c
protein_solvent_box.gro -n index.ndx -r protein_solvent_box.gro -p
protein.top -pp protein-processed.top -o minimize1.tpr

and now I'm receiving a error message and I can not understand why:

-------------------------------------------------------
Program grompp, VERSION 4.0
Source code file: futil.c, line: 527

Fatal error:
Library file posre.itp not found in current dir nor in default
directories.
(You can set the directories to search with the GMXLIB path variable)
-------------------------------------------------------

As I'm was saying, I've used this command line in 3.3.1, for tha same
system with exactly the same file structure, and I never had problems,
and in the manual I can not see any diference in grompp.

I was wondering if there is anyone that can help me with this.


Just some information regarding my system:

in the protein.top file I have the lines

; Include chain topologies
#include "protein_A.itp"
#include "protein_B.itp"
#include "protein_C.itp"

In every of this itp files I have something like this

; Include Position restraint file
#ifdef POSRES
#include "posre_A.itp"
#endif



Thank you in advance for your help.

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