[lammps-users] Implicit Pair_Style Energy Conservation

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1

Hey All,

I did a 20alanine NVE simulation. When the pair_style was

pair_style lj/charmm/coul/charmm 10 12

the energy was conserved. However when I change that to implicit as:

pair_style lj/charmm/coul/charmm/implicit 10 12

the energy conservation goes bad. Can any one give pointers to what might be the problem?

All my input files attached.

Thanks
Goutham


[20ala.min-lammps.data|attachment](upload://xtjTspjVsCTRBqu1bVcPAG1Hgno.data) (93 KB)



[in.latest|attachment](upload://i52WCrTACFBxn2r7zl7crBUDgHE.latest) (592 Bytes)
2

Don't know. There isn't much difference between the 2 potentials, other
than an extra 1/r term in the Coulombics, which should soften
the interaction.

Steve