error in parmed

[amrhamedp]

Setting LJ @%ca-@%ca pairwise interaction to have Rmin = 7.12719 and Epsilon = 0.00036

Traceback (most recent call last):
File "modified.py", line 393, in
parm, lig_gmx_nonbond = add_interligand_repulsion(parm, lig_atomtypes, verbose=True)
File "modified.py", line 266, in add_interligand_repulsion
act_changeLJPair.execute()
File "/software/anaconda2/envs/acemd/lib/python3.6/site-packages/parmed/tools/actions.py", line 602, in execute
'First mask matches multiple atom types!')
parmed.tools.exceptions.ChangeLJPairError: First mask matches multiple atom types!

[OleinikovasV]

Are you using a mixture of ligands in the same simulation? It looks like you have different atomtype defined by the same name:

'First mask matches multiple atom types!'
Can you explain me what were you doing and what ligands are you using in your system, ideally including their topology files. Thanks!