[gmx-users] Gromacs on "HPC workstations" ?

Hi, I'm currently looking for hardware solutions to run MDs and would like to benefit from your experience concerning the hardware. It would mainly be simulations in the range of several thousands of CPU hours, and occasionally for hundreds of K hours (paralleled on 64 to 256 nodes max). There'

[gmx-users] Pull Error message

Hi, I'm running MD on a 30x30x7,5nm system in which I pull two proteins away from each other. I have successfully pulled them apart to 9.4nm. But when I now use a pull_init1 = 9.59 pull_start = no pull_rate1 = 0 pull_dim = Y Y Y At one point, I get the following error message

Re: [gmx-users] g_order in a micelle

Problem solved, thanks ! > Jonathan Khao wrote: > > Hello, > > > > I'm trying to get the order parameter of lipids in a micelle, so i've > > decided to make a script that makes a trjconv of individual lipids, with > > a fit to a structure that is al

[gmx-users] g_order in a micelle

hree axis ? Thanks. -- Jonathan KHAO LISM-IBSM-CNRS 31 Chemin Joseph Aiguier 13402 Marseille Cedex 20 France [EMAIL PROTECTED] tel : 0616738391 ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search

[gmx-users] Incorrect dihedral restraints

Hi, i've solved my problem concerning dihedral restraints, hope that it'll be usefull for those who have trouvble using it. The constraints must have values between 0 and 360° ! Not that complicated, but it took me 2 weeks to figure that out... ___ gmx-

[gmx-users] Incorrect dihedral restraints

lso, your force constants seem >sort of small. Have you tried larger values? > >David >On 3/20/07, Jonathan Khao wrote: >> Hello >> >> My goal is to make dihedral restraints on the backbone of a bent >> alpha >> helix to obtain its

[gmx-users] Incorrect dihedral restraints

hanks ! Jonathan Khao ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL