Error in running Tg calculation script?

Dear all,
I tried the automatic script of glass transition temperature calculation written by stephen.todd, 
https://bioviacommunity.force.com/Communities_Topics?id=90650000000L6DkAAK&name=Materials+Studio&tid=09a500000004QfAAAU#/feedtype=SINGLE_QUESTION_DETAIL

After fixed the "-e line 124" problem, the srcipt could run for a while, then failed with
"Enumerated properties must be set using string types (InitialVelocities) (function/property "ChangeSettings") at -e line 167."

I checked the line 167 and found that the "InitialVelocities" was assigned as "1", which was string type, then I don't know how to handle this problem, can anyone help me about this?

Bian