Re: [gmx-users] Possible to use SETTLE for non-water molecules or switch off LINCS/SHAKE?

Hi Mark, I use the Cb's to define a plane, and I use virtual sites to place beads in that plane. So the Cb's do not have non-bonded interactions with other beads, but they feel a force via the virtual sites. The problem is that my simulations are very unstable and that this is probably due to the

Re: [gmx-users] Possible to use SETTLE for non-water molecules or switch off LINCS/SHAKE?

Hi, If there's no interactions with CB then what's the point? Mark On Tue, Mar 13, 2018, 09:28 Douwe Pollmann wrote: > Hi Mark, > > Thanks for your reaction! > > 2018-03-12 18:08 GMT+01:00 Mark Abraham : > > > Hi, > > > > On Mon, Mar 12, 2018

Re: [gmx-users] Possible to use SETTLE for non-water molecules or switch off LINCS/SHAKE?

Hi Mark, Thanks for your reaction! 2018-03-12 18:08 GMT+01:00 Mark Abraham : > Hi, > > On Mon, Mar 12, 2018 at 4:19 PM Douwe Pollmann > wrote: > > > Dear Gromacs users, > > > > I am currently working on a coarse-grained model where I want to

Re: [gmx-users] Possible to use SETTLE for non-water molecules or switch off LINCS/SHAKE?

Hi, On Mon, Mar 12, 2018 at 4:19 PM Douwe Pollmann wrote: > Dear Gromacs users, > > I am currently working on a coarse-grained model where I want to fix atoms > (Cb's) on a certain distance from Ca-Ca bonds, so that they can rotate > freely. This freedom will be