[gmx-users] Trouble installing mdrun-gpu from gromacs 4.5.4 package

Hi, I've checked for both libraries, they both are installed (CUDA is most definitely installed as it is used for other applications on the computer I am trying to build the mdrun-gpu binary on).-Smitty -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/g

[gmx-users] Trouble installing mdrun-gpu from gromacs 4.5.4 package

(My apologizes for the double post, my mail client apparently sent my previous email as html, so here is a clean re-print) Hello, After undergoing a fresh installation of Gromacs 4.5.4, I still can't seem to get the mdrun-gpu program to compile and install. In order to get the original package

[gmx-users] Trouble installing mdrun-gpu from gromacs 4.5.4 package

Hello,After undergoing a fresh installation of Gromacs 4.5.4, I still can't seem to get the mdrun-gpu program to compile and install. In order to get the original package to install I had to use the standard automake method (cmake kept getting stuck at the 'make' phase).I have managed to get an old

[gmx-users] Ion-Clustering?

Hello everyone,I've been performing some rather long simulations (400ns) of a short peptide chain in explicit TIP4P water solvent using opls-aa forcefield with ionic concentrations near 1M, and I am finding a lot of "clustering" of my ionic species. Has anyone else run into this type of problem? I

Re: [gmx-users] Adding ideal gases to a simulation

- Original Message - From: David van der Spoel Date: Friday, June 4, 2010 10:06 am Subject: Re: [gmx-users] Adding ideal gases to a simulation > On 2010-06-04 15.35, Micholas Smith wrote: > > Greetings Gromacs Gurus, > > > > I am running a set of simulations, and I

[gmx-users] Adding ideal gases to a simulation

Greetings Gromacs Gurus, I am running a set of simulations, and I want to add Neon and Xenon to my system. I am running OPLS-AA and have found in the ffoplsaa.atp file that parameters for both Neon and Xenon exist. My question boils down to, can I take the information from the ffoplsaa.atp, ffo