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Re: [lammps-users] neb command application
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Re: [lammps-users] neb command application


From: Giacomo Fiorin <giacomo.fiorin@...24...>
Date: Thu, 7 Sep 2017 15:28:59 -0400

Free-energy calculations (with finite temperature) are provided by the Colvars module:
http://colvars.github.io/
http://lammps.sandia.gov/doc/fix_colvars.html
but you need to identify a collective variable that accurately describes the process first.

Giacomo

On Thu, Sep 7, 2017 at 10:43 AM, 不灭的光 <2601725915@...1204...> wrote:

Dear LAMMPS users

Hello, everyone! I am trying to calculate the free energy barrier for nucleation on a substrate, but I have no idea whether the neb command enable to do this job. What information I have found is that the neb method is applied to find the MEP or saddle point of the PE potential barrier, and it has nothing to do with the temperature. But I have to make sure of it. Any opinion is welcome.

Thank you for your help in advance!

 

Regards,

 

Xiaodong Su


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--
Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD