search

jcerezochem / molecular-tools

Basic tools for molecular modeling manipulations
GNU General Public License v3.0
4 stars 2 forks source link

BUG#001: Wrong chk name in nm scans (/src/normal_modes codes) #1

Closed jcerezochem closed 10 years ago

jcerezochem commented 10 years ago

The .com file generated for the normal mode scan has a wrong chk file name in the link0 section. molec%job%title should be updated properly. Note that short scans (5 points) for numerical derivatives produce the right file names.

jcerezochem commented 10 years ago

This is solved in 0.1.2 release