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Re: [lammps-users] Ambiguity of compute group/group
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Re: [lammps-users] Ambiguity of compute group/group


From: Giacomo Fiorin <giacomo.fiorin@...24...>
Date: Tue, 8 May 2018 13:21:46 -0400

Hello Lu/Robert:

the result of the calculation depends on the force field that you use and on the initial geometry.

Giacomo

On Tue, May 8, 2018 at 1:01 PM, Robert Brown <mm229196@...7278...> wrote:
Hi researchers

I'm dealing with a mixture of water and hydrocarbons and want to calculate pair-wise energy and forces between water molecules as below:

compute 1  water  group/group   water  pair   yes   

however, the thermo output prints zero force components!! but energy has a finite value.

thermo_style step c_1  c_1[1]  c_1[2]  c_1[3]

Why does go wrong in my work?



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