TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: holyriver6 on March 14, 2014, 01:15:23 PM

Title: how to know the total time in MD
Post by: holyriver6 on March 14, 2014, 01:15:23 PM

Hello!

After an MD run, how will I know the total time taken in an MD run?

Title: Re: how to know the total time in MD
Post by: Arnim on March 17, 2014, 01:31:47 PM

Hi,

just take the time of the last step from mdlog.x and multiply by 0.024188 to get the value in femtosec.
E.g. if you have such an entry:
(..)
$current
t=   4000.00000000
(..)
That is 96.752 fs.

Cheers,

Arnim