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Single chain polymer solvation
- P_Banerjee
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8 years 7 months ago #4798
by P_Banerjee
Single chain polymer solvation was created by P_Banerjee
Hello users,
I am to coarse grain a system consisting of a single chain of Polyacrylamide (of chain length 30) in water. Would this necessitate position restraining the polymer, in order to carry out equilibration ?
I am to coarse grain a system consisting of a single chain of Polyacrylamide (of chain length 30) in water. Would this necessitate position restraining the polymer, in order to carry out equilibration ?
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- Pim
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8 years 7 months ago #4825
by Pim
Replied by Pim on topic Single chain polymer solvation
Hi,
I would recommend using position restraints at first, in a short simulation: this gives a chance for the solvent to equilibrate before starting to equilibrate the polymer itself. In further equilibration steps, positions restraints need to be disabled to allow the polymer to relax as well.
I would recommend using position restraints at first, in a short simulation: this gives a chance for the solvent to equilibrate before starting to equilibrate the polymer itself. In further equilibration steps, positions restraints need to be disabled to allow the polymer to relax as well.
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