Re: [gmx-users] CPMD and gmx

Thanks, Vasilii. >From publ it's clear that 5 a.u. is standart for all CP MD simulations, I was confused by examples from Biswas page :) It's time to start cp md and will go deeper in theory :) On Mon, Apr 7, 2008 at 9:39 PM, Vasilii Artyukhov <[EMAIL PROTECTED]> wrote: > Dear Andrey, > > The ma

Re: [gmx-users] CPMD and gmx

Dear Andrey, The maximum time step depends on whether you're doing Born-Oppenheimer or Car-Parrinello MD. In the case of usual BO MD, you normally want a time step of 0.5-1.0 fs, possibly 2 fs, if you use rigid molecules. In the CP case, you have to use a much smaller time step to make sure that t

[gmx-users] CPMD and gmx

Dear all, We successfully passed all test with CPMD-gmx and now the time to do md production runs, In examples from interface home page timestep is 1fs but in CPMD papers time step is much less, about 0.12 fs. Could you please advise some papers to read? I found only one paper referencing to CPMD-