[gmx-users] POPE setup

Hi, I noticed several comments on problems with POPE in vacuum. I haven't made POPE systems in quite a while, but perhaps it would be an idea to temporarily set the charge of the H-atoms on the NH3+ group to zero, or add exclusions between the H atoms and the phosphate oxygens. I haven't trie

[gmx-users] lantibiotics

Hi all, Has anyone tried simulating lantibiotics? The best-known is nisin, but there is a whole family of them. They have a large number of modified amino acids, such as lanthionine (dehydroalanine), methyl-lanthionine, Asp with an extra OH-group attached to the Ca etc., D-alanine, plus sever

Re: [gmx-users] Blue Gene/P

Thanks. I've seen the BG/L argument, but BG/P processors are faster. I have no idea how much though, and am looking for actual numbers or if those are not available a guess based on actual BG/L numbers and some argument about scaling to a BG/P. Cheers, Peter Mark Abraham wrote:

[gmx-users] Blue Gene/P

Hi, Has anyone run benchmarks on a BlueGene/P ? Thanks, Peter ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't