[gmx-users] Re: Problem with REMD

Thanks again! Being able to read helps i guess. Antonia -- View this message in context: http://gromacs.5086.n6.nabble.com/Problem-with-REMD-tp4999684p4999711.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing listgmx-users@gromacs.org http://l

Re: [gmx-users] Re: Problem with REMD

On 26/07/2012 8:17 PM, ppxasjsm wrote: Hi Mark, You're not the first to make this wrong assumption, but GROMACS actually exchanges coordinates among (sets of) cpus, which write to the same output file, i.e. the trajectories written by mdrun are already at constant temperature. (That's inefficie

[gmx-users] Re: Problem with REMD

Hi Mark, >You're not the first to make this wrong assumption, but GROMACS actually >exchanges coordinates among (sets of) cpus, which write to the same >output file, i.e. the trajectories written by mdrun are already at >constant temperature. (That's inefficient because you have to re-do the >