Re: [gmx-users] REMD problem

Am Do, 29.09.2011, 01:38 schrieb Mark Abraham: > If the MPI configuration allows physical processors to be > over-allocated, then GROMACS is none the wiser. Over-allocation is the default in Open MPI[1]. So it's technically possible to run 50 MPI processes on 2 cores. Whether or not this is a good

Re: [gmx-users] Ubuntu Installationync-mailbox>set editor=vim

On Tue, Jan 11, 2011 at 07:00:46AM -0600, Sergio Manzetti wrote: > Dear users, I have installed FFTW3 successfully, and confirmed its location > using locate: >From your output I assume you did so via APT? > However, when I try installing Gromacs 4.5.3 the -/configure step yields: > > configur

Re: [gmx-users] Install GROMACS - Deb package

Hello Rodrigo, > I'm starting my study about GROMACS. So, I have kubuntu linux and I want > know: Is there a deb package for me install in my Linux? > > If there isn't a Deb package, how do I install GROMACS? There are GROMACS packages in Debian[1] which I use for quite a long time without proble

Re: [gmx-users] make_ndx

Hello Dongsheng! Am Samstag, den 24.06.2006, 17:26 -0400 schrieb Dongsheng Zhang: > In make_ndx, I would like to keep two groups, for instance, group 4 and > group 5. I have try it in two ways, namely, "keep 4 & keep 5" and "keep > 4 | keep 5". However both ways only keep group 4. Anyway to accom