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.
[20ala.min-lammps.data|attachment](upload://xtjTspjVsCTRBqu1bVcPAG1Hgno.data) (93 KB) [in.latest|attachment](upload://i52WCrTACFBxn2r7zl7crBUDgHE.latest) (592 Bytes)