[gmx-users] Polymer simulation help and suggestions

Hello all, I have just started working with GROMACS and simulation in general. I will be doing simulation of PEO with various ions and need a little help. I have read a great deal of the documentation and now edited the appropriate .rtp and.itp files to generate my polymer from a .pdb file using

Re: [gmx-users] Polymer simulation help and suggestions

Caleb Tormey wrote: Hello all, I have just started working with GROMACS and simulation in general. I will be doing simulation of PEO with various ions and need a little help. I have read a great deal of the documentation and now edited the appropriate .rtp and.itp files to generate my

Re: [gmx-users] Polymer simulation help and suggestions

Justin, Thank you for your response. My simulation will involve around 30 chains of polymer along with varying amounts of different salts. For instance LiPF6, LiClO4 and larger molecules like [1,3-dimethylimidazolium]PF6 and I am looking for the best way to incorporate these. I guess I am a

Re: [gmx-users] Polymer simulation help and suggestions

Caleb Tormey wrote: Justin, Thank you for your response. My simulation will involve around 30 chains of polymer along with varying amounts of different salts. For instance LiPF6, LiClO4 and larger molecules like [1,3-dimethylimidazolium]PF6 and I am looking for the best way to

[gmx-users] polymer simulation

Dear all, I would like to know that is there any gromacs tool which can generate a polymer melt? If not, is there any tool you can suggest which can do the job. Thank you. Sudip -- ** Dr. Sudip Roy

RE: [gmx-users] polymer simulation

If you are referring to something that will generate a coordinate file (.pdb or .gro) of polymer molecules randomly distributed, then there is not currently a script with GROMACS that will do that job. If you have a single molecule, there are a couple of tools that can randomly spread those