[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 transformation

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

es in rb1 1 out 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 appar

[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 mailin

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 g

[gmx-users] Segmentation fault with gromacs 3.3.3

ucing 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 s