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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: Robert Brown <mm229196@...7278...>
Date: Tue, 8 May 2018 21:56:00 +0430

I use OPLS-AA and already double checked all parameters.

Also, the coulombic interaction energy between similarly signed atoms is negative!!

What is really wrong with my code?

On Tue, May 8, 2018 at 9:31 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?