restraint subcommand should likely specify "CA" for a second selection

[edikedik]

Using the tool to generate restraints for a two-chain protein (Fab), the output looks as follows:

assign ( resid 4 and segid B and name CA ) ( resid 81 and segid B ) 14.5 0.0 0.0

...

The distance is calculated between the CA atoms of a residue pair, but the atom is only specified for the first residue. Then, using these restraints during the [flexref] stage, chains that were expected to keep their mutual orientations drifted away from each other instead. Including "CA" into the second selection solved this problem, hence this issue.

[rvhonorato]

Thanks for reporting this @edikedik, could you please tell us which type of restraint are you trying to generate - which subcomand are you using?

[edikedik]

@rvhonorato the subcommand is restraint as I specified in the title :)
I'm running it on a two-chain protein (antibody) preprocessed to impose a uniform chain ID (B) and continuous residue numbering.

[rvhonorato]

Fixed in v0.6.2, thanks again @edikedik. Please let me know if you run into any other issues.