1. Force Fields
  3. Other Molecules
  5. How to create a CG model of a CNT

normal How to create a CG model of a CNT

  • andres_og
  • andres_og's Avatar Topic Author
  • Visitor
10 years 7 months ago #1914 by andres_og
How to create a CG model of a CNT was created by andres_og
Hi, im new with CG simulation , i´d to know , how to create a CG, from a AA CNT,

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

More
10 years 7 months ago #1936 by djurre
Replied by djurre on topic How to create a CG model of a CNT
The first thing to do is check if there is an existing topolopy and mapping for the molecule of choice. If there are, it will be easy: use one of the mapping tools (see downloads section) to create your CG molecule. If the topology does not exist, read the FAQ how to create a new topology.

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

  • andres_og
  • andres_og's Avatar Topic Author
  • Visitor
10 years 3 months ago #3491 by andres_og
Replied by andres_og on topic How to create a CG model of a CNT
Hi there, well , in the web there are martini_v2.1_CNT.itp, based on this i can use the CNP bead, i read some papersfor Bond and Angles parameter for the .itp for a CNT, buy how can i get the mapping ? , the script are written just for proteins, in other paper, they said to used 4:1 mapping, but, at the end of the carbon nanotube i have H it is the same? should i just used other bead and the end of de CNT,
if you could help me thanks in advance

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

More
9 years 6 months ago #4135 by SAlih
Replied by SAlih on topic How to create a CG model of a CNT
Hi, there is a topology for this but not mapping " perso.ibcp.fr/luca.monticelli/MARTINI/index.html ". However, you could do mapping but I am not sure how many atoms should be grouped per one bead? Should be all beads have the same number of atoms please? Again this topology is for specific carbon nanotubes, I want to have it for a pore carbon nanotube?
Can any one help how to make a topology for a pore coarse grained carbon nanotube please?

Thanks in advance

LILI

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

More
9 years 6 months ago - 9 years 6 months ago #4139 by Clement
Replied by Clement on topic How to create a CG model of a CNT
cgmartini.nl/cgmartini/index.php/forum/1...carbon-nanotube#4137
cgmartini.nl/cgmartini/index.php/forum/1...gy-file-for-cnt#4138



(please stick to one entry in the forum... No need to flood it with three messages)
Last edit: 9 years 6 months ago by Clement.

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

  1. Force Fields
  3. Other Molecules
  5. How to create a CG model of a CNT
Time to create page: 0.094 seconds