RE: [gmx-users] About parallel installation of GMX-4.5.1

Hi, Gromacs 4.5 compiles with a built-in thread mpi library by default. So you don't need --enable-mpi. With built in thread-mpi mdrun has an option -nt with by default uses all threads. Berk > From: lida...@gmail.com > Date: Sat, 11 Sep 2010 05:19:57 -0400 > Subject: Re: [gmx-users] About par

Re: [gmx-users] About parallel installation of GMX-4.5.1

I think you are right. 2010/9/11 wuxiao : > Dear GMXers, >   I have a quad-core computer at hand, on which I would like to install a > parallel implementation of GMX-4.5.1. The homepage > (http://www.gromacs.org/About_Gromacs/Release_Notes/Version_4.5) refers to > "running on a multi-core node now

[gmx-users] About parallel installation of GMX-4.5.1

Dear GMXers, I have a quad-core computer at hand, on which I would like to install a parallel implementation of GMX-4.5.1. The homepage (http://www.gromacs.org/About_Gromacs/Release_Notes/Version_4.5) refers to "running on a multi-core node now uses thread-based parallelization to automatic

Re: [gmx-users] g_hbond solvent insertion problem

Justin A. Lemkul skrev 2010-09-10 22.33: ceste...@unsl.edu.ar wrote: Hi all: I´m using gromacs version 4.0.2 and a box type truncated octahedron for the MD simulation. I need to analyze hydrogen bonds with solvent (water)insertion. I used the following command: g_hbond –f *.xtc –s *.tpr –n *.