[gmx-users] Reshaping of triclinic box

Dear all, I am running a simulation on gromacs 3.3 using periodic boundary conditions in a triclinic box with anisotropic pressure coupling. Since the simulation box has suffered some deformations, it is not rectangular anymore. 1- I would like to know if it is possible to apply some

Re: [gmx-users] Segmentation fault with gromacs 3.3.3

of 16 simple tests FAILED On the other hand, mpi version of gromacs built on the same system, succesfully passes all simple test. Cesar Avila escribió: It seems to be a problem related to the debian package. I have compiled gromacs 3.3.3 from source with gcc-4.3 and apparently the problem has

[gmx-users] tpbconv functionality

I found the tpbconv tool very usefull for generating tpr files for resuming the simulations. Nevertheless I couldn't find an option to set/change the number of processors to use as the -np option in grompp. Is there a way to do this? ___ gmx-users

[gmx-users] Segmentation fault with gromacs 3.3.3

the error on their own computer, I can send them the tpr file (476K compressed). Best regards Cesar Avila Universidad Nacional de Tucuman. ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search

Re: [gmx-users] Segmentation fault with gromacs 3.3.3

It seems to be a problem related to the debian package. I have compiled gromacs 3.3.3 from source with gcc-4.3 and apparently the problem has dissapeared. Perhaps, the binaries on the debian package were compiled with gcc-4.1. Cesar Avila escribió: Dear all, I am new to the gromacs simulation