normal Single chain polymer solvation

  • P_Banerjee
  • P_Banerjee's Avatar Topic Author
  • Offline
  • Junior Boarder
More
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 ?

Please Log in or Create an account to join the conversation.

More
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.

Please Log in or Create an account to join the conversation.

Time to create page: 0.079 seconds