I'm trying to run a simulation with an HDNNP potential trained on elements H, C, N, and O using pair_style hdnnp in LAMMPS. I want to treat water hydrogens separately by assigning them a distinct atom type (e.g., type 5) to apply a soft repulsive potential via pair_style hybrid/overlay. However, when I specify the element mapping like this:
pair_coeff * * hdnnp C H N O H
I get the following error:
Element mapping string from LAMMPS to n2p2: "1:C,2:H,3:N,4:O,5:H"
Exception: ERROR: Element mapping is inconsistent, NNP elements: 4, emap elements: 5.
This means that hdnnp style expects only one atom type per element, but I need to use multiple atom types for hydrogen (same element, different roles).
Is there a way to allow multiple atom types to map to the same chemical element (e.g., both type 2 and type 5 as H) in HDNNP with LAMMPS?
I'm trying to run a simulation with an HDNNP potential trained on elements H, C, N, and O using pair_style hdnnp in LAMMPS. I want to treat water hydrogens separately by assigning them a distinct atom type (e.g., type 5) to apply a soft repulsive potential via pair_style hybrid/overlay. However, when I specify the element mapping like this:
pair_coeff * * hdnnp C H N O H
I get the following error:
Element mapping string from LAMMPS to n2p2: "1:C,2:H,3:N,4:O,5:H"
Exception: ERROR: Element mapping is inconsistent, NNP elements: 4, emap elements: 5.
This means that hdnnp style expects only one atom type per element, but I need to use multiple atom types for hydrogen (same element, different roles).
Is there a way to allow multiple atom types to map to the same chemical element (e.g., both type 2 and type 5 as H) in HDNNP with LAMMPS?