[gmx-users] g_sdf gives wrong refmol with multiple center molecules

Hi, if you give g_sdf just one molecule (in mode 1) to look at the distribution of other atoms around it, everything looks fine. However, if you give two or more molecules, the refmol.gro that is printed is messed up, but the actual density map still looks ok. You can try this with the 216 wa

[gmx-users] Coarse-Graining & Simulation Workshop using the MARTINI model

from the workshop page to your notice board. With best regards, Dr. Atte Sillanpää and Prof. Ilpo Vattulainen -- Atte Sillanpää, Phd, Application specialist, Chemistry Support CSC - IT Center for Science Ltd., Po Box 405, 02101 Espoo, FINLAND TEL +358 50 381 9700, www.csc.fi, email [EMAIL

[gmx-users] Running Gromacs on the Grid Workshop 14.-15.11.

the Baltic region have precedence. The registration ends by Monday 5th November at 12:00 so be quick! Registration and more information: http://www.csc.fi/english/csc/courses/archive/Grid-gmx07 Cheers, Atte -- Atte Sillanpää, Application specialist, Chemistry Support CSC - IT Center of

Re: [gmx-users] short range nonbondeds = 0 in power4

On Fri, 15 Sep 2006, Atte Sillanpää wrote: I've run into a mysterious problem. The versions 3.3. and 3.3.1 compile and execute, but the short range coulomb and LJ energies come out as zero when using the mpi-version. Serial code works ok (mpi version gives zero if run using just one cpu

Re: [gmx-users] short range nonbondeds = 0 in power4

On Thu, 14 Sep 2006, David van der Spoel wrote: Atte Sillanpää wrote: On Thu, 14 Sep 2006, David van der Spoel wrote: I've run into a mysterious problem. The versions 3.3. and 3.3.1 compile and execute, but the short range coulomb and LJ energies come out as zero when using the mpi-ve

Re: [gmx-users] short range nonbondeds = 0 in power4

On Thu, 14 Sep 2006, David van der Spoel wrote: I've run into a mysterious problem. The versions 3.3. and 3.3.1 compile and execute, but the short range coulomb and LJ energies come out as zero when using the mpi-version. Serial code works ok (mpi version gives zero if run using just one cpu).

[gmx-users] short range nonbondeds = 0 in power4

Hi, I've run into a mysterious problem. The versions 3.3. and 3.3.1 compile and execute, but the short range coulomb and LJ energies come out as zero when using the mpi-version. Serial code works ok (mpi version gives zero if run using just one cpu). No errors, no warnings. I've tried using