Dear Gromacs Users! >From gromacs manual I've found that the usage of Noose-Hover chains require not a leap-frog integrator ( e.g md-vv as the alternative) as well as specil definition of the number of chains which must be defined in the special environment variable GMX_NOSEHOOVER_- CHAINS
could you provide me with the example of the md.mdp file where such variable is defined with different numbers of chains? Finally How I could define that number most suitable for my simulation? I've read that for simulation with the especially big number of chains the energy distribution was most accuracy but I'm not sure about of generality of that approach for different systems. Thanks for help, James -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
