Re: [gmx-users] CGMD with cut-off Verlet? production run stage

Hi, read the paper I sent earlier if you want to be sure. There's also a version that uses RF or PME, but they're (a bit) slower. See http://cgmartini.nl/index.php/force-field-parameters/input-parameters for the full list. Peter On 27-06-17 12:57, Mark Abraham wrote: > Hi, > > You should

Re: [gmx-users] CGMD with cut-off Verlet? production run stage

Hi, You should use force fields the way their designers intended them to be used (or how they use them now). Most force fields used with GROMACS should not be used with plain Coulomb, hence the note. Mark On Tue, Jun 27, 2017 at 12:49 PM Alex Mathew wrote: > Hi, > >

Re: [gmx-users] CGMD with cut-off Verlet?

For posterity, you can find a sample mdp file here http://cgmartini.nl/images/parameters/exampleMDP/martini_v2.x_new.mdp and the corresponding paper here http://dx.doi.org/10.1016/j.cpc.2015.09.014 Peter On 23-06-17 19:15, Mark Abraham wrote: > Hi, > > And follow the advice of the Martini

Re: [gmx-users] CGMD with cut-off Verlet?

Hi, And follow the advice of the Martini authors for using the Verlet scheme with their forcefield. Mark On Fri, 23 Jun 2017 17:20 Justin Lemkul wrote: > > > On 6/23/17 11:08 AM, Alex Mathew wrote: > > Dear all, > > > > While running CGMD in GPU i got this error > > > >

Re: [gmx-users] CGMD with cut-off Verlet?

On 6/23/17 11:08 AM, Alex Mathew wrote: Dear all, While running CGMD in GPU i got this error OpenMP threads have been requested with cut-off scheme Group, but these are only supported with cut-off scheme Verlet Here can i change the cut-off scheme to Verlet ? Amazingly enough: