[gmx-users] make test gives errors in G2016

Hello, I have not had this issue before with GROMACS 5.1.2. I installed 2016 last night and everything was going without a hitch until make test. I used: cmake.. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=on DGMX_USE_OPENCL=on I have Ubuntu 14.04 LTS, cmake 3.6.0, fftw

[gmx-users] Upgrading to Gromacs/5.1 - Problems with Umbrella Sampling

Hi, I am changing from Gromacs/4.6 to Gromacs/5.1, and I have a piece of .mdp file that I am confused with. I am pulling an atom of solute, indexed a_Cooh, towards the COM of solvent. This is a slab geometry, with the plane normal to the z-axis direction. My output (pullx.xvg) should contain the

[gmx-users] Postdoctoral Fellowship in Modelling and Simulation in Life and Materials Sciences

Postdoctoral Fellowship in Modelling and Simulation in Life and Materials Sciences at the Basque Center for Applied Mathematics (BCAM) in Bilbao (Spain). Job Offer Topic: Multiscale modeling of perspective cathode materials for Sodium-Ion batteries PI in charge: Elena Akhmatskaya Salary and