Skip to content

lpratalimaffei/ProjRot

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

25 Commits
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 

Repository files navigation

ProjRot

ProjRot is code written in C that can do different things related to manipulating Hessians, among which projection of torsional modes.

It requires a single input file named RPHt_input_data.dat. See 'examples' directory.

Currently, there are two different executables of ProjRot which differ in atom-distance cutoffs that are used internal rotors are defined.

These primarily affect projections of structures that are located either (1) maxima or (2) non-stationary points on the potential energy surface. Either may be more correct depending on the structure being analyzed.

The default binary (RPHt.exe) seems fairly robust, but we encourage the use of the second, non-default version (RPHt2.exe) if the user suspects issues with the projection results.

About

No description, website, or topics provided.

Resources

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published

Languages