[gmx-users] vanadium non-bonded parameters

Dear gmx'ers, Does anyone know of any (published or not) non-bonded parameters for vanadium species for any of the forcefields implemented in GROMACS ? If not, my question is: what is the meaning of the null values for sigma and epsilon in, e.g., amber03, for Fe: FE 26 55.000.0

Re: [gmx-users] Salt concentration

Hi Anthony, You can use the '-conc' tag from genion during file preparation, as per http://manual.gromacs.org/current/online/genion.html. Gonçalo On 27 September 2010 15:32, Anthony Cruz Balberdi wrote: > Dear Users: > I am interested in perform a simulation of a protein in different salt > co

Re: [gmx-users] MPI and dual-core laptop

Hi, My 2 cents on your problem: I've been running gromacs on nearly everything, from one to six cores. It works. Besides mpi being in your /usr/local/bin, is it on the path of your system? You can do, in the terminal export PATH=$PATH:/usr/local/bin Or, for a more permanent solution, go to your