TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: evgeniy on October 05, 2009, 04:04:43 PM

Title: How to specify the "delta t" for molecular dynamcis calculations?
Post by: evgeniy on October 05, 2009, 04:04:43 PM

Dear All,

I am interested in running molecular dynamics using the FROG module.
It is however not quite clear for me how to set up the "delta t", i.e. the
step of time (increment of time) which will be used in the calculation.
In which file is it set up?

Many thanks!

Best regards,
Evgeniy