[gmx-users] Continuous polymer chain?
jballanc at gmail.com
Fri Feb 6 20:03:51 CET 2009
On Feb 6, 2009, at 1:55 PM, David van der Spoel wrote:
> Joshua Ballanco wrote:
>> Hello all,
>> Apologies if this is obvious, but I've been reading through the
>> manual and various Google searches and come up empty-handed. My
>> question is if it is possible to construct an infinite polymer
>> chain in Gromacs? That is, I'd like to setup a cell with PBC, but
>> have one end of my molecule bound to its replica across the
>> boundary. As far as I can tell, adding extra bond records to the
>> topology always turns my polymer into a loop in one cell.
> use the mdp option periodic_molecules = yes
So it was something obvious I had overlooked... thanks!
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