Project

General

Profile

Bug #2848

gmx make_ndx ignores last residue in case only CA's are present in GRO file

Added by Floris van Eerden 7 months ago.

Status:
New
Priority:
Normal
Assignee:
-
Category:
-
Target version:
-
Affected version - extra info:
Affected version:
2018
Difficulty:
uncategorized
Close

Description

When I want to generate an index file of a gro file that only contains the CA atoms of a protein, gmx make_ndx does not list the last residue when using the 'l' command. It does however write the residue out, if you select its residue index number (ri option)
I noticed that gmx make_ndx does recognize the last residue in case I leave the amino acid N in the file.

To summarize:
gmx make_ndx does not list last residue in a CA only file.

withN.gro (8.4 KB) withN.gro CA gro file, with N added Floris van Eerden, 01/30/2019 06:14 AM
NO_N.gro (8.36 KB) NO_N.gro No last N Floris van Eerden, 01/30/2019 06:14 AM

Also available in: Atom PDF