[gmx-users] decoupling a group of a molecule

Fabian Casteblanco fabian.casteblanco at gmail.com
Thu Jan 5 21:22:21 CET 2012


Does anybody know how to do the same decoupling technique from
Justin's tutorial but only for a small piece of a molecule rather than
the entire molecule?  Is it simply writing on the topology B state as
zero charge and then mutating to a dummy atom?


Best regards,

Fabian F. Casteblanco
Rutgers University --

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