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
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
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
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
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