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Re: [lammps-users] bond swap within a single chain
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Re: [lammps-users] bond swap within a single chain


From: Stefan Shi <stefanshi1988@...24...>
Date: Tue, 19 Dec 2017 14:05:12 -0600

You are correct. There is no explicit solvent. I am doing the simulation in the context of Chromosome.  Essentially I am simulating the condensing of a single chain in a bad solvent and I don’t use explicit solvent. The reason of using bond swapping is that in a very long single chain globule, the relaxation time is actually very long due to the similar reason in a polymer melt so I want to use bond swapping to facilitate the equilibration of the system. At least this is plan. But the bond swapping here is different from usual polymer melt case, there you don’t need to worry the breaking of the chain since the bonds are only swapped between different chain not the same chain. 

Best
Guang Shi


On Dec 19, 2017, 1:56 PM -0600, wrote:

Kumar Research Group