Skip to content

Error when loading frequencies #8

@jalemkul

Description

@jalemkul

I am having a problem loading frequencies from a calculation performed with G09. The first 15 frequencies load fine, but any attempt to load a higher frequency leads to an error, as shown below. I can send the output file privately but I do not wish to upload it here.

missing operator at @
in expression "30651 _@_30691 30731 30771 3081..."
missing operator at @
in expression "30651 _@_30691 30731 30771 3081..."
(parsing expression "30651 30691 30731 3077...")
invoked from within
"expr [lindex $molUP::freqLine [lindex $where 0]] + 30"
(procedure "molUP::extractFreqVectors" line 2)
invoked from within
"molUP::extractFreqVectors $path $answer"
(procedure "molUP::selectFreq" line 17)
invoked from within
"molUP::selectFreq"
(command bound to event)

I am using molUP 1.7.1 (directly cloned and installed from this repo) and VMD 1.9.3 on Ubuntu 18.04. Thanks for any help!

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions