Re: [gmx-users] energy group error

2011-05-10 Thread Mark Abraham
On 05/11/2011 02:04 AM, Gavin Melaugh wrote: Hi again To rephrase. If I have two atoms constructing a charge group, is it not possible to have one of these atoms constructing an energy group on its own? Correct. Neighbour lists are constructed from the set of whole charge groups in each energ

Re: [gmx-users] energy group error

2011-05-10 Thread Justin A. Lemkul
Gavin Melaugh wrote: Hi again To rephrase. If I have two atoms constructing a charge group, is it not possible to have one of these atoms constructing an energy group on its own? You can't split charge groups, per the error you posted before. -Justin Cheers Gavin Gavin Melaugh wrote: H

Re: [gmx-users] energy group error

2011-05-10 Thread Gavin Melaugh
Hi again To rephrase. If I have two atoms constructing a charge group, is it not possible to have one of these atoms constructing an energy group on its own? Cheers Gavin Gavin Melaugh wrote: > Hi All > > I have set up a topology file and with virtual sites (exerpts below), > whereby my virtual

[gmx-users] energy group error

2011-05-10 Thread Gavin Melaugh
Hi All I have set up a topology file and with virtual sites (exerpts below), whereby my virtual sites only interact with the C3 atoms. I am trying to construct a PMF wrt one particular C3. This atom I do not want to interact with the virtual sites at all. I thought the best way to do this was via