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- what is the column position if "ASP" is changed to "ASP0" in the itp file?
what is the column position if "ASP" is changed to "ASP0" in the itp file?
- lanselibai
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5 years 1 month ago #8017
by lanselibai
what is the column position if "ASP" is changed to "ASP0" in the itp file? was created 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!
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!
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- lanselibai
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5 years 1 month ago #8018
by lanselibai
Replied by lanselibai on topic what is the column position if "ASP" is changed to "ASP0" in the itp file?
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
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
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- bart
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5 years 1 month ago #8019
by bart
Replied by bart on topic what is the column position if "ASP" is changed to "ASP0" in the itp file?
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.
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- lanselibai
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5 years 1 month ago #8020
by lanselibai
Replied by lanselibai on topic what is the column position if "ASP" is changed to "ASP0" in the itp file?
thank you, :)
I wish this martini forum could be more active than the Gromacs one!
I wish this martini forum could be more active than the Gromacs one!
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- peterkroon
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5 years 1 month ago #8027
by peterkroon
Replied by peterkroon on topic what is the column position if "ASP" is changed to "ASP0" in the itp file?
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.
But I'd say we're usually pretty quick in answering posts.
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