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OleinikovasV / CrypticSWISH

Scripts that are helpful to setup SWISH simulations (documentation under development, use with caution)
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error in parmed #1

Open amrhamedp opened 6 years ago

amrhamedp commented 6 years ago

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 commented 6 years ago

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!