Re: [gmx-users] qmmm linking atom

2011-05-13 Thread Pradip Biswas
Which QM method in Gromacs are you using? On Tue, May 10, 2011 at 5:41 PM, Yao Yao wrote: > Hi gmxers, > > I am just wondering how to give a linking atom's coordinates in a qmmm > calculation generally. > Would it be normal to take an arithmetic average of two neighboring > qmmm-layer-bonding at

Re: [gmx-users] qmmm linking atom

2011-05-10 Thread Mark Abraham
On 05/11/2011 08:41 AM, Yao Yao wrote: Hi gmxers, I am just wondering how to give a linking atom's coordinates in a qmmm calculation generally. Would it be normal to take an arithmetic average of two neighboring qmmm-layer-bonding atoms' coordinates? Shouldn't this be addressed in the QM-M

[gmx-users] qmmm linking atom

2011-05-10 Thread Yao Yao
Hi gmxers, I am just wondering how to give a linking atom's coordinates in a qmmm calculation generally.Would it be normal to take an arithmetic average of two neighboring qmmm-layer-bonding atoms' coordinates? Thanks, Yao -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs