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Re: [lammps-users] partial force in virial
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Re: [lammps-users] partial force in virial

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 4 Dec 2017 21:18:05 -0500

On Mon, Dec 4, 2017 at 9:08 PM, Abolfazl Musavi <ab.musavi1990@...24...> wrote:
Hello everyone

According to the reference of compute pressure command (Thompson et al. 2009), the virial term could be calculated with eq.25 (the atom form:
W=sum_n sum_i(r_in.F'_in)[i=1:N]
in which the "F'in is not the total force on an atom but rather the partial force". But, I could not see in the corresponding section of manual mentioning that the forces are "partial". (W=sum_i(r_i.f_i) [i=1:N')]

​the LAMMPS manual has over 2000 pages. would you mind being a little more precise than "the corresponding section"?​



could anyone explain this discrepancy for me please?

thank you in advance for your time

best regards

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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.