normal what is the column position if "ASP" is changed to "ASP0" in the itp file?

  • lanselibai
  • lanselibai's Avatar Topic Author
  • Offline
  • Fresh Boarder
More
1 month 3 weeks ago #8017 by lanselibai
I want to change some chargeable residues into neutral forms. e.g. change "ASP" to "ASP0".

If the column is indexed from 1 (not from 0), the "ASP" column positions are 21-23. So, if "ASP0" is used, should their column positions be 20-23 or 21-24?

Thank you!

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

  • lanselibai
  • lanselibai's Avatar Topic Author
  • Offline
  • Fresh Boarder
More
1 month 3 weeks ago #8018 by lanselibai
Thank you Peter's answer from the Gromacs forum:

ITP columns are whitespace separated. So it doesn't matter which
character column it is in exactly, so long as it's separated with
whitespace from the other elements.

See
manual.gromacs.org/current/reference-man...s.html#topology-file

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

More
1 month 2 weeks ago #8019 by bart
I wish I could give you a medal for your forum behaviour. Very nice to answer you own question from another forum and giving both the link and the summary.

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

  • lanselibai
  • lanselibai's Avatar Topic Author
  • Offline
  • Fresh Boarder
More
1 month 2 weeks ago #8020 by lanselibai
thank you, :)

I wish this martini forum could be more active than the Gromacs one!

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

More
1 month 2 weeks ago #8027 by peterkroon
The Gromacs userlist has more users, and is therefore more active (or Martini users are better at reading tutorials/documentation).
But I'd say we're usually pretty quick in answering posts.

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

Time to create page: 0.151 seconds