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Jobex: Structure Optimization and Molecular Dynamics
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how to know the total time in MD
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Topic: how to know the total time in MD (Read 5366 times)
holyriver6
Newbie
Posts: 5
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how to know the total time in MD
«
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?
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Arnim
Developers
Sr. Member
Posts: 253
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Re: how to know the total time in MD
«
Reply #1 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
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TURBOMOLE Users Forum
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Jobex: Structure Optimization and Molecular Dynamics
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how to know the total time in MD